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PUBCHEM-ZINC02567999

 MMsINC code: MMs02902260
Type: Neutral
Formula: C9H10O
SMILES:   O(\C=C\c1ccccc1)C
InChI:   InChI=1/C9H10O/c1-10-8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.178 g/mol  logS: -1.65187  SlogP: 2.3037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989954  Sterimol/B1: 2.37483  Sterimol/B2: 2.37527  Sterimol/B3: 3.83802
  Sterimol/B4: 4.02873  Sterimol/L: 12.2223 
 
 Surface and Volume Properties
  Accessible surface: 347.14  Positive charged surface: 215.678  Negative charged surface: 131.462  Volume: 150.25
  Hydrophobic surface: 336.785  Hydrophilic surface: 10.355
 
 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.