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PUBCHEM-ZINC05334404

 MMsINC code: MMs03242866
Type: Neutral
Formula: C9H12O2
SMILES:   Oc1ccccc1COCC
InChI:   InChI=1/C9H12O2/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -1.46634  SlogP: 2.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303348  Sterimol/B1: 2.40747  Sterimol/B2: 2.53217  Sterimol/B3: 3.64323
  Sterimol/B4: 4.80832  Sterimol/L: 12.1332 
 
 Surface and Volume Properties
  Accessible surface: 368.558  Positive charged surface: 250.826  Negative charged surface: 117.731  Volume: 161.625
  Hydrophobic surface: 294.384  Hydrophilic surface: 74.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.