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NCID-ZINC01710872

 MMsINC code: MMs02338058
Type: Neutral
Formula: C5H8O5
SMILES:   OC(C(O)CO)C(=O)C=O
InChI:   InChI=1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.114 g/mol  logS: 0.65318  SlogP: -2.5315  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164257  Sterimol/B1: 2.80203  Sterimol/B2: 3.05441  Sterimol/B3: 3.57691
  Sterimol/B4: 3.78691  Sterimol/L: 10.5513 
 
 Surface and Volume Properties
  Accessible surface: 310.12  Positive charged surface: 187.82  Negative charged surface: 122.299  Volume: 124
  Hydrophobic surface: 81.4411  Hydrophilic surface: 228.6789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.