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CHEMBRIDGE-ZINC02820948

 MMsINC code: MMs00718709
Type: Neutral
Formula: C35H29NO6
SMILES:   O(CC(Oc1ccc(cc1)-c1nc(ccc1)-c1ccc(OC(=O)COc2ccccc2C)cc1)=O)c
1ccccc1C
InChI:   InChI=1/C35H29NO6/c1-24-8-3-5-12-32(24)39-22-34(37)41-28-18-14-26(15-19-28)30-10-7-11-31(36-30)27-16-20-29(21-17-27)42-35(38)23-40-33-13-6-4-9-25(33)2/h3-21H,22-23H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 559.618 g/mol  logS: -9.6198  SlogP: 7.00124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358915  Sterimol/B1: 2.26296  Sterimol/B2: 3.11611  Sterimol/B3: 7.34379
  Sterimol/B4: 10.2735  Sterimol/L: 28.6056 
 
 Surface and Volume Properties
  Accessible surface: 958.682  Positive charged surface: 534.505  Negative charged surface: 412.983  Volume: 540.375
  Hydrophobic surface: 863.426  Hydrophilic surface: 95.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.