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VITASM-ZINC04723011

 MMsINC code: MMs03960400
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C1CC1(C1CC1)C1CC1
InChI:   InChI=1/C10H14O2/c11-9(12)8-5-10(8,6-1-2-6)7-3-4-7/h6-8H,1-5H2,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=41.9399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -2.78248  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381274  Sterimol/B1: 2.4336  Sterimol/B2: 3.19755  Sterimol/B3: 3.79539
  Sterimol/B4: 6.08892  Sterimol/L: 9.4339 
 
 Surface and Volume Properties
  Accessible surface: 366.301  Positive charged surface: 225.429  Negative charged surface: 140.873  Volume: 176.125
  Hydrophobic surface: 190.439  Hydrophilic surface: 175.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03960401
VITASM-ZINC04723011