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NCID-ZINC01584131

 MMsINC code: MMs02240840
Type: Neutral
Formula: C8H10N2O6
SMILES:   O(C(=O)C)C1NC(=O)C(OC(=O)C)NC1=O
InChI:   InChI=1/C8H10N2O6/c1-3(11)15-7-5(13)10-8(6(14)9-7)16-4(2)12/h7-8H,1-2H3,(H,9,14)(H,10,13)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.176 g/mol  logS: -0.67704  SlogP: -1.9892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155444  Sterimol/B1: 2.19257  Sterimol/B2: 4.18805  Sterimol/B3: 4.33951
  Sterimol/B4: 5.30694  Sterimol/L: 11.7937 
 
 Surface and Volume Properties
  Accessible surface: 425.306  Positive charged surface: 240.422  Negative charged surface: 184.885  Volume: 187.375
  Hydrophobic surface: 209.242  Hydrophilic surface: 216.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.