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NCID-ZINC04579006

 MMsINC code: MMs02391790
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CC(CC(C1)C)C
InChI:   InChI=1/C8H14O/c1-6-3-7(2)5-8(9)4-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=18.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.78377  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308737  Sterimol/B1: 3.00852  Sterimol/B2: 3.2242  Sterimol/B3: 3.33443
  Sterimol/B4: 4.61237  Sterimol/L: 8.77015 
 
 Surface and Volume Properties
  Accessible surface: 314.558  Positive charged surface: 219.984  Negative charged surface: 94.5741  Volume: 140.875
  Hydrophobic surface: 234.461  Hydrophilic surface: 80.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.