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NCID-ZINC05085780

 MMsINC code: MMs02439056
Type: Neutral
Formula: C12H14O2
SMILES:   OC1C23C(CC=CC2)(CC=CC3)C1=O
InChI:   InChI=1/C12H14O2/c13-9-10(14)12-6-2-1-5-11(9,12)7-3-4-8-12/h1-4,9,13H,5-8H2/t9-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=79.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -0.28712  SlogP: 1.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.491602  Sterimol/B1: 2.37716  Sterimol/B2: 3.69138  Sterimol/B3: 4.48121
  Sterimol/B4: 5.2946  Sterimol/L: 9.66272 
 
 Surface and Volume Properties
  Accessible surface: 361.542  Positive charged surface: 229.477  Negative charged surface: 115.342  Volume: 185.875
  Hydrophobic surface: 235.624  Hydrophilic surface: 125.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.