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IBS-ZINC04765222

 MMsINC code: MMs01892185
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-/m1/s1

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Potential Energy
Epot(MMFF94)=54.8137 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: 0.21031  Sterimol/B1: 2.42938  Sterimol/B2: 2.46857  Sterimol/B3: 4.89804
  Sterimol/B4: 4.97594  Sterimol/L: 10.8133 
 
 Surface and Volume Properties
  Accessible surface: 388.692  Positive charged surface: 251.281  Negative charged surface: 137.41  Volume: 195.125
  Hydrophobic surface: 247.72  Hydrophilic surface: 140.972
 
 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


MMs01892186
IBS-ZINC04765222