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PUBCHEM-ZINC05503500

 MMsINC code: MMs03290217
Type: Neutral
Formula: C12H14O2
SMILES:   OC=1C=CC2(C(CC=CC2)C=1C=O)C
InChI:   InChI=1/C12H14O2/c1-12-6-3-2-4-10(12)9(8-13)11(14)5-7-12/h2-3,5,7-8,10,14H,4,6H2,1H3/t10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=45.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -1.85427  SlogP: 2.5397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.414061  Sterimol/B1: 2.48477  Sterimol/B2: 2.52897  Sterimol/B3: 5.32808
  Sterimol/B4: 5.8414  Sterimol/L: 10.3439 
 
 Surface and Volume Properties
  Accessible surface: 371.696  Positive charged surface: 251.402  Negative charged surface: 120.294  Volume: 190.625
  Hydrophobic surface: 223.428  Hydrophilic surface: 148.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.