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NCID-ZINC04921468

 MMsINC code: MMs02416447
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)C1CC1(CC)CC
InChI:   InChI=1/C8H14O2/c1-3-8(4-2)5-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=21.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.95612  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359265  Sterimol/B1: 2.30811  Sterimol/B2: 3.3644  Sterimol/B3: 4.01537
  Sterimol/B4: 6.10021  Sterimol/L: 9.93564 
 
 Surface and Volume Properties
  Accessible surface: 339.061  Positive charged surface: 223.507  Negative charged surface: 115.555  Volume: 154.125
  Hydrophobic surface: 192.096  Hydrophilic surface: 146.965
 
 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


MMs02416448
NCID-ZINC04921468