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IBS-ZINC00501182

 MMsINC code: MMs01741314
Type: Neutral
Formula: C9H8ClNO
SMILES:   Clc1ccc(cc1)C(O)CC#N
InChI:   InChI=1/C9H8ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.622 g/mol  logS: -2.14948  SlogP: 2.38258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890515  Sterimol/B1: 2.44095  Sterimol/B2: 2.89443  Sterimol/B3: 3.20478
  Sterimol/B4: 4.89449  Sterimol/L: 13.2022 
 
 Surface and Volume Properties
  Accessible surface: 365.501  Positive charged surface: 167.512  Negative charged surface: 197.988  Volume: 168.375
  Hydrophobic surface: 249.332  Hydrophilic surface: 116.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.