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IBS-ZINC04765225

 MMsINC code: MMs01892187
Type: Neutral
Formula: C11H16O2
SMILES:   OC(=O)C1(CC12CC2(C)C1CC1)C
InChI:   InChI=1/C11H16O2/c1-9(7-3-4-7)5-11(9)6-10(11,2)8(12)13/h7H,3-6H2,1-2H3,(H,12,13)/t9-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=52.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.98425  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266436  Sterimol/B1: 2.59781  Sterimol/B2: 2.95452  Sterimol/B3: 4.55867
  Sterimol/B4: 5.77788  Sterimol/L: 10.2931 
 
 Surface and Volume Properties
  Accessible surface: 385.58  Positive charged surface: 255.71  Negative charged surface: 129.87  Volume: 194.375
  Hydrophobic surface: 252.792  Hydrophilic surface: 132.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01892188
IBS-ZINC04765225