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PUBCHEM-ZINC03080768

 MMsINC code: MMs02991008
Type: Neutral
Formula: C9H7ClO
SMILES:   Clc1ccc(cc1)\C=C\C=O
InChI:   InChI=1/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.607 g/mol  logS: -2.6311  SlogP: 2.5521  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.38843e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09833  Sterimol/B3: 2.51699
  Sterimol/B4: 5.17233  Sterimol/L: 12.7372 
 
 Surface and Volume Properties
  Accessible surface: 352.682  Positive charged surface: 149.54  Negative charged surface: 203.142  Volume: 155.5
  Hydrophobic surface: 283.696  Hydrophilic surface: 68.986
 
 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.