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NCID-ZINC00409223

 MMsINC code: MMs02216857
Type: Neutral
Formula: C7H7ClO
SMILES:   Clc1cc(ccc1O)C
InChI:   InChI=1/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.585 g/mol  logS: -2.23114  SlogP: 2.35402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319484  Sterimol/B1: 2.02531  Sterimol/B2: 2.4935  Sterimol/B3: 3.80726
  Sterimol/B4: 4.54538  Sterimol/L: 9.36931 
 
 Surface and Volume Properties
  Accessible surface: 311.414  Positive charged surface: 149.797  Negative charged surface: 161.617  Volume: 131
  Hydrophobic surface: 266.246  Hydrophilic surface: 45.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.