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OTAVA-ZINC06142597

 MMsINC code: MMs02605481
Type: Neutral
Formula: C28H20Cl2O3
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/CCC\C(=C\c2oc(cc2)-c2ccccc2Cl)\C/
1=O
InChI:   InChI=1/C28H20Cl2O3/c29-24-10-3-1-8-22(24)26-14-12-20(32-26)16-18-6-5-7-19(28(18)31)17-21-13-15-27(33-21)23-9-2-4-11-25(23)30/h1-4,8-17H,5-7H2/b18-16-,19-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.371 g/mol  logS: -10.6785  SlogP: 8.7334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148786  Sterimol/B1: 3.732  Sterimol/B2: 4.29008  Sterimol/B3: 4.5782
  Sterimol/B4: 8.20488  Sterimol/L: 15.8707 
 
 Surface and Volume Properties
  Accessible surface: 670.845  Positive charged surface: 356.148  Negative charged surface: 314.697  Volume: 434
  Hydrophobic surface: 657.587  Hydrophilic surface: 13.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.