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PUBCHEM-ZINC02044802

 MMsINC code: MMs02864465
Type: Neutral
Formula: C9H16O4
SMILES:   OC(=O)C(C(CC)C)(CC)C(O)=O
InChI:   InChI=1/C9H16O4/c1-4-6(3)9(5-2,7(10)11)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=28.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.92856  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.417088  Sterimol/B1: 2.9954  Sterimol/B2: 3.3656  Sterimol/B3: 4.48961
  Sterimol/B4: 4.88698  Sterimol/L: 9.73809 
 
 Surface and Volume Properties
  Accessible surface: 370.675  Positive charged surface: 234.698  Negative charged surface: 135.977  Volume: 180.25
  Hydrophobic surface: 170.548  Hydrophilic surface: 200.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02864466
PUBCHEM-ZINC02044802