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PUBCHEM-ZINC02012901

 MMsINC code: MMs02850265
Type: Neutral
Formula: C10H16O
SMILES:   O=C\C=C/1\CC(CCC\1)(C)C
InChI:   InChI=1/C10H16O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,7H,3-4,6,8H2,1-2H3/b9-5-

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Potential Energy
Epot(MMFF94)=38.6063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -3.25418  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.293633  Sterimol/B1: 2.06502  Sterimol/B2: 3.19953  Sterimol/B3: 4.83961
  Sterimol/B4: 5.18555  Sterimol/L: 10.2177 
 
 Surface and Volume Properties
  Accessible surface: 349.061  Positive charged surface: 235.973  Negative charged surface: 113.088  Volume: 171.75
  Hydrophobic surface: 251.589  Hydrophilic surface: 97.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.