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NCID-ZINC01710871

 MMsINC code: MMs02338057
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5534 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: 0.119276  Sterimol/B1: 2.79457  Sterimol/B2: 3.06352  Sterimol/B3: 3.23893
  Sterimol/B4: 3.80207  Sterimol/L: 10.5593 
 
 Surface and Volume Properties
  Accessible surface: 305.587  Positive charged surface: 187.246  Negative charged surface: 118.34  Volume: 124.75
  Hydrophobic surface: 78.676  Hydrophilic surface: 226.911
 
 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.