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NCID-ZINC01636253

 MMsINC code: MMs02279706
Type: Neutral
Formula: C10H16O
SMILES:   O=C1C2CCC(CC1)C2(C)C
InChI:   InChI=1/C10H16O/c1-10(2)7-3-5-8(10)9(11)6-4-7/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=51.5189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.39872  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.542128  Sterimol/B1: 1.969  Sterimol/B2: 3.66923  Sterimol/B3: 4.02291
  Sterimol/B4: 5.73611  Sterimol/L: 8.73798 
 
 Surface and Volume Properties
  Accessible surface: 328.394  Positive charged surface: 224.182  Negative charged surface: 104.212  Volume: 164.5
  Hydrophobic surface: 258.754  Hydrophilic surface: 69.64
 
 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.