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CHEMBRIDGE-ZINC00506378

 MMsINC code: MMs00630483
Type: Neutral
Formula: C13H16O2
SMILES:   Oc1cc(ccc1O)C1C2CC(C1)CC2
InChI:   InChI=1/C13H16O2/c14-12-4-3-10(7-13(12)15)11-6-8-1-2-9(11)5-8/h3-4,7-9,11,14-15H,1-2,5-6H2/t8-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -4.02214  SlogP: 3.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114517  Sterimol/B1: 2.872  Sterimol/B2: 3.50175  Sterimol/B3: 3.5176
  Sterimol/B4: 4.81537  Sterimol/L: 12.4514 
 
 Surface and Volume Properties
  Accessible surface: 408.38  Positive charged surface: 281.974  Negative charged surface: 126.406  Volume: 206
  Hydrophobic surface: 311.003  Hydrophilic surface: 97.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.