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NCID-ZINC04783296

 MMsINC code: MMs02405766
Type: Neutral
Formula: C5H11NO5
SMILES:   OC(C(O)CO)C(O)\C=N\O
InChI:   InChI=1/C5H11NO5/c7-2-4(9)5(10)3(8)1-6-11/h1,3-5,7-11H,2H2/b6-1+/t3-,4+,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.145 g/mol  logS: 1.37185  SlogP: -2.4786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116856  Sterimol/B1: 2.66741  Sterimol/B2: 2.91956  Sterimol/B3: 3.43462
  Sterimol/B4: 3.69  Sterimol/L: 12.2699 
 
 Surface and Volume Properties
  Accessible surface: 340.012  Positive charged surface: 237.671  Negative charged surface: 102.341  Volume: 141.25
  Hydrophobic surface: 107.279  Hydrophilic surface: 232.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.