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PUBCHEM-ZINC07004554

MMsINC code: MMs03909525

Type: Neutral
Formula: C15H10ClNO
SMILES:   Clc1cc(ccc1O)\C=C(/C#N)\c1ccccc1
InChI:   InChI=1/C15H10ClNO/c16-14-9-11(6-7-15(14)18)8-13(10-17)12-4-2-1-3-5-12/h1-9,18H/b13-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.1148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.704 g/mol  logS: -4.39146  SlogP: 4.10978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196612  Sterimol/B1: 2.50696  Sterimol/B2: 3.40654  Sterimol/B3: 4.27004
  Sterimol/B4: 7.78079  Sterimol/L: 10.863 
 
 Surface and Volume Properties
  Accessible surface: 451.157  Positive charged surface: 222.928  Negative charged surface: 228.229  Volume: 240
  Hydrophobic surface: 331.195  Hydrophilic surface: 119.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.