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PUBCHEM-ZINC05819419

 MMsINC code: MMs03398508
Type: Neutral
Formula: C9H12O
SMILES:   o1cccc1\C=C\CCC
InChI:   InChI=1/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h4-8H,2-3H2,1H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.66351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.194 g/mol  logS: -2.96708  SlogP: 3.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370801  Sterimol/B1: 2.64328  Sterimol/B2: 3.34819  Sterimol/B3: 3.50914
  Sterimol/B4: 3.53809  Sterimol/L: 12.953 
 
 Surface and Volume Properties
  Accessible surface: 363.762  Positive charged surface: 222.73  Negative charged surface: 141.032  Volume: 157
  Hydrophobic surface: 324.067  Hydrophilic surface: 39.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.