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NCID-ZINC01618175

 MMsINC code: MMs02267080
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C1CC2CC(C1)C=CC2
InChI:   InChI=1/C10H14O2/c11-10(12)9-5-7-2-1-3-8(4-7)6-9/h1-2,7-9H,3-6H2,(H,11,12)/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=106.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.7202  SlogP: 2.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.706125  Sterimol/B1: 2.27649  Sterimol/B2: 3.49672  Sterimol/B3: 3.82377
  Sterimol/B4: 5.81654  Sterimol/L: 8.31338 
 
 Surface and Volume Properties
  Accessible surface: 320.982  Positive charged surface: 244.458  Negative charged surface: 76.5242  Volume: 159.125
  Hydrophobic surface: 247.182  Hydrophilic surface: 73.8
 
 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.