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NCID-ZINC01600841

 MMsINC code: MMs02253912
Type: Neutral
Formula: C10H16O
SMILES:   OC1(C2CC(C=C1)C2(C)C)C
InChI:   InChI=1/C10H16O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h4-5,7-8,11H,6H2,1-3H3/t7-,8+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=79.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.09895  SlogP: 1.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.431803  Sterimol/B1: 3.00783  Sterimol/B2: 3.13074  Sterimol/B3: 4.3761
  Sterimol/B4: 4.51861  Sterimol/L: 9.07432 
 
 Surface and Volume Properties
  Accessible surface: 335.923  Positive charged surface: 178.108  Negative charged surface: 84.8255  Volume: 165.875
  Hydrophobic surface: 227.252  Hydrophilic surface: 108.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.