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PUBCHEM-ZINC06071906

 MMsINC code: MMs03524771
Type: Neutral
Formula: C10H14O
SMILES:   O(C(C)C)c1ccccc1C
InChI:   InChI=1/C10H14O/c1-8(2)11-10-7-5-4-6-9(10)3/h4-8H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.25015  SlogP: 2.78222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104535  Sterimol/B1: 1.97553  Sterimol/B2: 3.05048  Sterimol/B3: 3.39156
  Sterimol/B4: 6.79273  Sterimol/L: 10.767 
 
 Surface and Volume Properties
  Accessible surface: 366.276  Positive charged surface: 240.531  Negative charged surface: 125.745  Volume: 169.625
  Hydrophobic surface: 326.239  Hydrophilic surface: 40.037
 
 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.