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PUBCHEM-ZINC04975727

 MMsINC code: MMs03186930
Type: Ionized
Formula: C6H11O3-
SMILES:   OC(C(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/p-1/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.151 g/mol  logS: -0.57681  SlogP: -0.8567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.480998  Sterimol/B1: 2.27179  Sterimol/B2: 3.01447  Sterimol/B3: 3.71606
  Sterimol/B4: 4.94146  Sterimol/L: 8.81547 
 
 Surface and Volume Properties
  Accessible surface: 299.535  Positive charged surface: 179.662  Negative charged surface: 119.873  Volume: 130.125
  Hydrophobic surface: 149.307  Hydrophilic surface: 150.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03186929
PUBCHEM-ZINC04975727