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PUBCHEM-ZINC06036136

 MMsINC code: MMs03505911
Type: Ionized
Formula: C9H15O4-
SMILES:   OC(=O)CC(CC(C(=O)[O-])C)(C)C
InChI:   InChI=1/C9H16O4/c1-6(8(12)13)4-9(2,3)5-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=18.3064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.215 g/mol  logS: -1.24226  SlogP: 0.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199992  Sterimol/B1: 2.71  Sterimol/B2: 2.93534  Sterimol/B3: 4.02777
  Sterimol/B4: 4.57177  Sterimol/L: 11.5469 
 
 Surface and Volume Properties
  Accessible surface: 377.412  Positive charged surface: 221.367  Negative charged surface: 156.045  Volume: 184.375
  Hydrophobic surface: 177.287  Hydrophilic surface: 200.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03505910
PUBCHEM-ZINC06036136