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OAKWOOD-ZINC02019358

 MMsINC code: MMs02543280
Type: Neutral
Formula: C9H6Cl2O
SMILES:   Clc1ccc(cc1)/C(/Cl)=C\C=O
InChI:   InChI=1/C9H6Cl2O/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.052 g/mol  logS: -3.46193  SlogP: 3.1186  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.3857e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09856  Sterimol/B3: 2.95143
  Sterimol/B4: 5.152  Sterimol/L: 12.7328 
 
 Surface and Volume Properties
  Accessible surface: 367.382  Positive charged surface: 127.658  Negative charged surface: 239.724  Volume: 170.375
  Hydrophobic surface: 300.065  Hydrophilic surface: 67.317
 
 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.