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AURORAFEINCHEMIE-ZINC00968030

 MMsINC code: MMs00447794
Type: Neutral
Formula: C10H14O
SMILES:   O=CC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.83869  SlogP: 2.1777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.472098  Sterimol/B1: 2.00314  Sterimol/B2: 4.16937  Sterimol/B3: 4.25428
  Sterimol/B4: 5.60077  Sterimol/L: 9.65785 
 
 Surface and Volume Properties
  Accessible surface: 341.679  Positive charged surface: 181.136  Negative charged surface: 85.5053  Volume: 162.875
  Hydrophobic surface: 237.533  Hydrophilic surface: 104.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.