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AURORAFEINCHEMIE-ZINC02270586

 MMsINC code: MMs00452236
Type: Neutral
Formula: C10H14O
SMILES:   O=C1C2C3C(C(C1)C2)CCC3
InChI:   InChI=1/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-9H,1-5H2/t6-,7+,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=84.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -2.29668  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320395  Sterimol/B1: 3.31509  Sterimol/B2: 3.54654  Sterimol/B3: 3.79892
  Sterimol/B4: 3.80608  Sterimol/L: 9.2264 
 
 Surface and Volume Properties
  Accessible surface: 332.601  Positive charged surface: 234.061  Negative charged surface: 98.5404  Volume: 156.875
  Hydrophobic surface: 286.361  Hydrophilic surface: 46.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.