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KEYORGANICS-ZINC04050651

 MMsINC code: MMs02118945
Type: Neutral
Formula: C13H12ClNO
SMILES:   Clc1ccc(cc1)-c1onc2c1CCCC2
InChI:   InChI=1/C13H12ClNO/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15-16-13/h5-8H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.698 g/mol  logS: -4.24951  SlogP: 3.87374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694567  Sterimol/B1: 2.097  Sterimol/B2: 2.95294  Sterimol/B3: 4.02861
  Sterimol/B4: 5.0517  Sterimol/L: 13.9323 
 
 Surface and Volume Properties
  Accessible surface: 429.97  Positive charged surface: 236.579  Negative charged surface: 193.391  Volume: 214.125
  Hydrophobic surface: 403.628  Hydrophilic surface: 26.342
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.