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NCID-ZINC02531049

 MMsINC code: MMs02380247
Type: Neutral
Formula: C5H10O5
SMILES:   OC(C(O)CO)C(O)C=O
InChI:   InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.13 g/mol  logS: 1.18707  SlogP: -2.7397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121291  Sterimol/B1: 2.4619  Sterimol/B2: 3.28986  Sterimol/B3: 3.29394
  Sterimol/B4: 3.6385  Sterimol/L: 10.8508 
 
 Surface and Volume Properties
  Accessible surface: 312.739  Positive charged surface: 216.221  Negative charged surface: 96.5176  Volume: 130.125
  Hydrophobic surface: 96.3068  Hydrophilic surface: 216.4322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.