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PUBCHEM-ZINC05195071

 MMsINC code: MMs03222858
Type: Neutral
Formula: C10H16O
SMILES:   O1C(CCC1C(C)=C)(C=C)C
InChI:   InChI=1/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=29.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -1.62218  SlogP: 2.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265678  Sterimol/B1: 2.43064  Sterimol/B2: 2.79547  Sterimol/B3: 4.84062
  Sterimol/B4: 4.86783  Sterimol/L: 10.5722 
 
 Surface and Volume Properties
  Accessible surface: 372.051  Positive charged surface: 238.227  Negative charged surface: 133.824  Volume: 177.375
  Hydrophobic surface: 274.822  Hydrophilic surface: 97.229
 
 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.