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OTAVA-ZINC01932985

 MMsINC code: MMs02569103
Type: Tautomer
Formula: C20H18ClNO
SMILES:   Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N/C2CCCC2)/C=1
InChI:   InChI=1/C20H18ClNO/c21-15-11-9-14(10-12-15)20-13-18(22-16-5-1-2-6-16)17-7-3-4-8-19(17)23-20/h3-4,7-13,16H,1-2,5-6H2/b22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.823 g/mol  logS: -6.33347  SlogP: 5.5052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308632  Sterimol/B1: 3.27579  Sterimol/B2: 3.34016  Sterimol/B3: 3.50402
  Sterimol/B4: 8.07732  Sterimol/L: 16.7578 
 
 Surface and Volume Properties
  Accessible surface: 568.805  Positive charged surface: 317.169  Negative charged surface: 251.636  Volume: 311.125
  Hydrophobic surface: 557.804  Hydrophilic surface: 11.001
 
 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: 1
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Parent related molecule:


MMs02569102
OTAVA-ZINC01932985