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PUBCHEM-ZINC05599435

 MMsINC code: MMs03319470
Type: Ionized
Formula: C9H15O4-
SMILES:   O(C(=O)CC(CC(=O)[O-])(CC)C)C
InChI:   InChI=1/C9H16O4/c1-4-9(2,5-7(10)11)6-8(12)13-3/h4-6H2,1-3H3,(H,10,11)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=22.3022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.215 g/mol  logS: -1.76627  SlogP: 0.1058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199264  Sterimol/B1: 2.30382  Sterimol/B2: 3.11841  Sterimol/B3: 3.36031
  Sterimol/B4: 6.20012  Sterimol/L: 12.044 
 
 Surface and Volume Properties
  Accessible surface: 384.981  Positive charged surface: 253.746  Negative charged surface: 131.234  Volume: 187.125
  Hydrophobic surface: 237.266  Hydrophilic surface: 147.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03319469
PUBCHEM-ZINC05599435