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PUBCHEM-ZINC03643924

 MMsINC code: MMs03032351
Type: Neutral
Formula: C9H16O4
SMILES:   OC(=O)C(C(CCC(O)=O)C)(C)C
InChI:   InChI=1/C9H16O4/c1-6(4-5-7(10)11)9(2,3)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)=32.9113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.66836  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158298  Sterimol/B1: 2.04391  Sterimol/B2: 3.17818  Sterimol/B3: 3.55484
  Sterimol/B4: 5.55614  Sterimol/L: 12.7509 
 
 Surface and Volume Properties
  Accessible surface: 378.613  Positive charged surface: 239.229  Negative charged surface: 139.384  Volume: 183
  Hydrophobic surface: 154.493  Hydrophilic surface: 224.12
 
 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


MMs03032352
PUBCHEM-ZINC03643924