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PUBCHEM-ZINC06036007

 MMsINC code: MMs03505756
Type: Neutral
Formula: C5H12O3
SMILES:   OC(C(O)C)C(O)C
InChI:   InChI=1/C5H12O3/c1-3(6)5(8)4(2)7/h3-8H,1-2H3/t3-,4+,5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.148 g/mol  logS: 0.36266  SlogP: -0.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176814  Sterimol/B1: 2.3966  Sterimol/B2: 2.92595  Sterimol/B3: 3.1943
  Sterimol/B4: 3.88613  Sterimol/L: 9.74065 
 
 Surface and Volume Properties
  Accessible surface: 301.328  Positive charged surface: 229.514  Negative charged surface: 71.8142  Volume: 119.875
  Hydrophobic surface: 152.865  Hydrophilic surface: 148.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.