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ACROSORGANICS-ZINC02017336

 MMsINC code: MMs00012376
Type: Neutral
Formula: C9H7ClO
SMILES:   Cl\C(=C/c1ccccc1)\C=O
InChI:   InChI=1/C9H7ClO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H/b9-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.607 g/mol  logS: -2.72764  SlogP: 2.5741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239664  Sterimol/B1: 2.40124  Sterimol/B2: 3.05878  Sterimol/B3: 3.50449
  Sterimol/B4: 4.14608  Sterimol/L: 11.536 
 
 Surface and Volume Properties
  Accessible surface: 343.04  Positive charged surface: 165.081  Negative charged surface: 177.958  Volume: 155
  Hydrophobic surface: 278.908  Hydrophilic surface: 64.132
 
 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.