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PUBCHEM-ZINC03593477

 MMsINC code: MMs03018192
Type: Neutral
Formula: C5H10O4
SMILES:   OC(CC(O)=O)(CO)C
InChI:   InChI=1/C5H10O4/c1-5(9,3-6)2-4(7)8/h6,9H,2-3H2,1H3,(H,7,8)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.60957  SlogP: -0.7956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194147  Sterimol/B1: 1.98809  Sterimol/B2: 2.87486  Sterimol/B3: 3.55212
  Sterimol/B4: 4.73999  Sterimol/L: 10.3384 
 
 Surface and Volume Properties
  Accessible surface: 302.369  Positive charged surface: 209.505  Negative charged surface: 92.8639  Volume: 120
  Hydrophobic surface: 111.11  Hydrophilic surface: 191.259
 
 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


MMs03018193
PUBCHEM-ZINC03593477