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NCID-ZINC01602518

 MMsINC code: MMs02255358
Type: Neutral
Formula: C8H14O2
SMILES:   O=C(C(C)C)C(=O)C(C)C
InChI:   InChI=1/C8H14O2/c1-5(2)7(9)8(10)6(3)4/h5-6H,1-4H3

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Potential Energy
Epot(MMFF94)=22.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.07504  SlogP: 1.4366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138307  Sterimol/B1: 1.99886  Sterimol/B2: 2.76057  Sterimol/B3: 3.91991
  Sterimol/B4: 4.67697  Sterimol/L: 10.8911 
 
 Surface and Volume Properties
  Accessible surface: 354.111  Positive charged surface: 232.962  Negative charged surface: 121.149  Volume: 155.625
  Hydrophobic surface: 227.836  Hydrophilic surface: 126.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.