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NCID-ZINC01747125

 MMsINC code: MMs02361067
Type: Neutral
Formula: C8H16O3
SMILES:   OC(C(C)C)(C(C)C)C(O)=O
InChI:   InChI=1/C8H16O3/c1-5(2)8(11,6(3)4)7(9)10/h5-6,11H,1-4H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=44.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.84534  SlogP: 1.1141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331206  Sterimol/B1: 2.64625  Sterimol/B2: 3.54322  Sterimol/B3: 4.1877
  Sterimol/B4: 4.6657  Sterimol/L: 9.43336 
 
 Surface and Volume Properties
  Accessible surface: 343.183  Positive charged surface: 226.746  Negative charged surface: 116.437  Volume: 163.625
  Hydrophobic surface: 175.982  Hydrophilic surface: 167.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02361068
NCID-ZINC01747125