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PUBCHEM-ZINC04979110

 MMsINC code: MMs03187484
Type: Neutral
Formula: C5H10O4
SMILES:   OC1C(CO)(CO)C1O
InChI:   InChI=1/C5H10O4/c6-1-5(2-7)3(8)4(5)9/h3-4,6-9H,1-2H2/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 1.11989  SlogP: -2.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330643  Sterimol/B1: 2.43621  Sterimol/B2: 2.56696  Sterimol/B3: 3.72385
  Sterimol/B4: 4.52661  Sterimol/L: 8.24964 
 
 Surface and Volume Properties
  Accessible surface: 308.611  Positive charged surface: 262.396  Negative charged surface: 46.2153  Volume: 123.125
  Hydrophobic surface: 115.548  Hydrophilic surface: 193.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.