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PUBCHEM-ZINC02036243

 MMsINC code: MMs02861258
Type: Neutral
Formula: C7H12O4
SMILES:   OC(=O)C(C(C(O)=O)C)(C)C
InChI:   InChI=1/C7H12O4/c1-4(5(8)9)7(2,3)6(10)11/h4H,1-3H3,(H,8,9)(H,10,11)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: 0.04863  SlogP: 0.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312533  Sterimol/B1: 2.12397  Sterimol/B2: 3.33668  Sterimol/B3: 3.3583
  Sterimol/B4: 5.51047  Sterimol/L: 10.1601 
 
 Surface and Volume Properties
  Accessible surface: 326.991  Positive charged surface: 206.236  Negative charged surface: 120.755  Volume: 147
  Hydrophobic surface: 120.62  Hydrophilic surface: 206.371
 
 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


MMs02861259
PUBCHEM-ZINC02036243