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NCID-ZINC05845373

 MMsINC code: MMs02506555
Type: Neutral
Formula: C29H34N2O9
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2NC2CCN(CC2)C(OCC)=O)c2cc(OC)c(O)c(
OC)c2)C1=O
InChI:   InChI=1/C29H34N2O9/c1-4-37-29(34)31-7-5-16(6-8-31)30-26-18-12-21-20(39-14-40-21)11-17(18)24(25-19(26)13-38-28(25)33)15-9-22(35-2)27(32)23(10-15)36-3/h9-12,16,19,24-26,30,32H,4-8,13-14H2,1-3H3/t19-,24-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.596 g/mol  logS: -4.05843  SlogP: 3.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13278  Sterimol/B1: 3.23566  Sterimol/B2: 4.15939  Sterimol/B3: 6.73399
  Sterimol/B4: 9.70654  Sterimol/L: 21.231 
 
 Surface and Volume Properties
  Accessible surface: 830.858  Positive charged surface: 647.712  Negative charged surface: 183.146  Volume: 502
  Hydrophobic surface: 592.328  Hydrophilic surface: 238.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02506556
NCID-ZINC05845373