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ACROSORGANICS-ZINC00897152

 MMsINC code: MMs00008223
Type: Neutral
Formula: C9H8O
SMILES:   O=C1CCc2c1cccc2
InChI:   InChI=1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.162 g/mol  logS: -1.75558  SlogP: 1.81547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429072  Sterimol/B1: 2.37829  Sterimol/B2: 2.38081  Sterimol/B3: 3.20617
  Sterimol/B4: 4.97923  Sterimol/L: 9.30315 
 
 Surface and Volume Properties
  Accessible surface: 314.583  Positive charged surface: 178.748  Negative charged surface: 135.835  Volume: 135.875
  Hydrophobic surface: 265.281  Hydrophilic surface: 49.302
 
 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.