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PUBCHEM-ZINC05765438

 MMsINC code: MMs03379006
Type: Neutral
Formula: C11H16O2
SMILES:   O=C1C2CC(C1(C)C)C(=O)C2(C)C
InChI:   InChI=1/C11H16O2/c1-10(2)6-5-7(8(10)12)11(3,4)9(6)13/h6-7H,5H2,1-4H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=66.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -0.83657  SlogP: 1.8267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301039  Sterimol/B1: 2.0801  Sterimol/B2: 3.60711  Sterimol/B3: 4.60333
  Sterimol/B4: 5.45493  Sterimol/L: 9.71809 
 
 Surface and Volume Properties
  Accessible surface: 356.732  Positive charged surface: 216.114  Negative charged surface: 140.618  Volume: 185
  Hydrophobic surface: 226.46  Hydrophilic surface: 130.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.