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ASINEX-ZINC00299206

 MMsINC code: MMs00113042
Type: Neutral
Formula: C11H16O2
SMILES:   OC(=O)C12CC(CC1)C(C)(C)C2=C
InChI:   InChI=1/C11H16O2/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13/h8H,1,4-6H2,2-3H3,(H,12,13)/t8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.86872  SlogP: 2.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.41101  Sterimol/B1: 2.61469  Sterimol/B2: 3.13867  Sterimol/B3: 4.57306
  Sterimol/B4: 5.56557  Sterimol/L: 9.86326 
 
 Surface and Volume Properties
  Accessible surface: 365.145  Positive charged surface: 236.202  Negative charged surface: 128.943  Volume: 187.125
  Hydrophobic surface: 223.609  Hydrophilic surface: 141.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00113043
ASINEX-ZINC00299206