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NCID-ZINC01645982

 MMsINC code: MMs02286654
Type: Neutral
Formula: C5H7NO4
SMILES:   O1CC(NC1=O)C(OC)=O
InChI:   InChI=1/C5H7NO4/c1-9-4(7)3-2-10-5(8)6-3/h3H,2H2,1H3,(H,6,8)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.114 g/mol  logS: -0.39694  SlogP: -0.7322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102924  Sterimol/B1: 2.56616  Sterimol/B2: 3.12448  Sterimol/B3: 3.30069
  Sterimol/B4: 3.67216  Sterimol/L: 10.6771 
 
 Surface and Volume Properties
  Accessible surface: 314.464  Positive charged surface: 225.748  Negative charged surface: 88.7165  Volume: 121.75
  Hydrophobic surface: 166.645  Hydrophilic surface: 147.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.