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NCID-ZINC00901483

 MMsINC code: MMs02218066
Type: Neutral
Formula: C5H8O5
SMILES:   O1C(CO)C(O)C(O)C1=O
InChI:   InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.114 g/mol  logS: 0.46007  SlogP: -2.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133354  Sterimol/B1: 2.67409  Sterimol/B2: 3.22108  Sterimol/B3: 3.77912
  Sterimol/B4: 4.21537  Sterimol/L: 10.0012 
 
 Surface and Volume Properties
  Accessible surface: 303.744  Positive charged surface: 208.546  Negative charged surface: 95.1984  Volume: 120.5
  Hydrophobic surface: 93.8543  Hydrophilic surface: 209.8897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.