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NCID-ZINC05004892

 MMsINC code: MMs02427129
Type: Neutral
Formula: C8H13NO4
SMILES:   O(C(=O)/C(/N(C)C)=C/C(OC)=O)C
InChI:   InChI=1/C8H13NO4/c1-9(2)6(8(11)13-4)5-7(10)12-3/h5H,1-4H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.87614  SlogP: -0.2221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626556  Sterimol/B1: 2.01821  Sterimol/B2: 2.54298  Sterimol/B3: 3.3941
  Sterimol/B4: 7.83903  Sterimol/L: 11.9254 
 
 Surface and Volume Properties
  Accessible surface: 404.95  Positive charged surface: 341.797  Negative charged surface: 63.1525  Volume: 180.25
  Hydrophobic surface: 344.835  Hydrophilic surface: 60.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.