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NCID-ZINC04934311

 MMsINC code: MMs02417100
Type: Neutral
Formula: C10H14O
SMILES:   O=C1C2C(C3CC2CC3)CC1
InChI:   InChI=1/C10H14O/c11-9-4-3-8-6-1-2-7(5-6)10(8)9/h6-8,10H,1-5H2/t6-,7+,8-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=80.2844 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: 0.308568  Sterimol/B1: 2.61819  Sterimol/B2: 2.66698  Sterimol/B3: 4.40849
  Sterimol/B4: 5.17213  Sterimol/L: 9.29028 
 
 Surface and Volume Properties
  Accessible surface: 331.862  Positive charged surface: 234.975  Negative charged surface: 96.8875  Volume: 158.75
  Hydrophobic surface: 287.391  Hydrophilic surface: 44.471
 
 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.