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FDA-ZINC03831493

MMsINC code: MMs01727391

Type: Neutral
Formula: C35H42N2O11
SMILES:   O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC(OCC)=O)c(OC)c1)CN1C(C2)c2[
nH]c3cc(OC)ccc3c2CC1)C(OC)=O
InChI:   InChI=1/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25+,28+,29+,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=194.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 666.724 g/mol  logS: -6.12159  SlogP: 4.79327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601648  Sterimol/B1: 4.32689  Sterimol/B2: 5.37571  Sterimol/B3: 6.53815
  Sterimol/B4: 7.08888  Sterimol/L: 28.0974 
 
 Surface and Volume Properties
  Accessible surface: 1014.32  Positive charged surface: 803.781  Negative charged surface: 204.967  Volume: 609.75
  Hydrophobic surface: 848.366  Hydrophilic surface: 165.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs01727392
FDA-ZINC03831493