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ACROSORGANICS-ZINC01532777

 MMsINC code: MMs00009088
Type: Neutral
Formula: C9H8O
SMILES:   O=C\C=C\c1ccccc1
InChI:   InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.162 g/mol  logS: -1.89681  SlogP: 1.8987  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.20814e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09891  Sterimol/B3: 3.52701
  Sterimol/B4: 4.17975  Sterimol/L: 11.544 
 
 Surface and Volume Properties
  Accessible surface: 331.889  Positive charged surface: 170.032  Negative charged surface: 161.857  Volume: 143.125
  Hydrophobic surface: 262.949  Hydrophilic surface: 68.94
 
 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.