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NCID-ZINC05372554

 MMsINC code: MMs02456453
Type: Neutral
Formula: C33H34N2O6
SMILES:   O(C(=O)c1ccccc1)C1(CC2N(CC1)CCc1cc(OC)c(OC)cc12)c1nccc2c1cc(
OC)c(OC)c2
InChI:   InChI=1/C33H34N2O6/c1-37-27-16-22-10-13-34-31(25(22)19-30(27)40-4)33(41-32(36)21-8-6-5-7-9-21)12-15-35-14-11-23-17-28(38-2)29(39-3)18-24(23)26(35)20-33/h5-10,13,16-19,26H,11-12,14-15,20H2,1-4H3/t26-,33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.643 g/mol  logS: -6.91073  SlogP: 6.12167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27162  Sterimol/B1: 2.22957  Sterimol/B2: 5.39526  Sterimol/B3: 6.60078
  Sterimol/B4: 11.1612  Sterimol/L: 17.1892 
 
 Surface and Volume Properties
  Accessible surface: 807.354  Positive charged surface: 614.966  Negative charged surface: 185.797  Volume: 528.25
  Hydrophobic surface: 757.834  Hydrophilic surface: 49.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02456454
NCID-ZINC05372554