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NCID-ZINC01663843

 MMsINC code: MMs02300162
Type: Neutral
Formula: C8H14O2
SMILES:   OC1(CCCCC1)C(=O)C
InChI:   InChI=1/C8H14O2/c1-7(9)8(10)5-3-2-4-6-8/h10H,2-6H2,1H3

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Potential Energy
Epot(MMFF94)=25.6592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.19785  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199666  Sterimol/B1: 3.19281  Sterimol/B2: 3.22794  Sterimol/B3: 3.66543
  Sterimol/B4: 3.85973  Sterimol/L: 10.1547 
 
 Surface and Volume Properties
  Accessible surface: 322.794  Positive charged surface: 228.664  Negative charged surface: 94.1296  Volume: 149.125
  Hydrophobic surface: 263.566  Hydrophilic surface: 59.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.