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PUBCHEM-ZINC05829940

 MMsINC code: MMs03404865
Type: Neutral
Formula: C6H11NO5
SMILES:   OC1C(O)C(NC(=O)C1O)CO
InChI:   InChI=1/C6H11NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-5,8-11H,1H2,(H,7,12)/t2-,3-,4+,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.156 g/mol  logS: 0.89821  SlogP: -3.4402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157263  Sterimol/B1: 2.77396  Sterimol/B2: 3.36394  Sterimol/B3: 4.04421
  Sterimol/B4: 4.8764  Sterimol/L: 10.102 
 
 Surface and Volume Properties
  Accessible surface: 339.091  Positive charged surface: 244.499  Negative charged surface: 94.5919  Volume: 147.125
  Hydrophobic surface: 100.392  Hydrophilic surface: 238.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.