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PUBCHEM-ZINC06523351

 MMsINC code: MMs03781481
Type: Neutral
Formula: C10H14N2O4
SMILES:   O=C1NC(=O)N(C=C1C)C\C(=C/CO)\CO
InChI:   InChI=1/C10H14N2O4/c1-7-4-12(10(16)11-9(7)15)5-8(6-14)2-3-13/h2,4,13-14H,3,5-6H2,1H3,(H,11,15,16)/b8-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.13141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -0.43434  SlogP: -0.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158545  Sterimol/B1: 2.6652  Sterimol/B2: 3.80192  Sterimol/B3: 4.60614
  Sterimol/B4: 5.48895  Sterimol/L: 11.916 
 
 Surface and Volume Properties
  Accessible surface: 436.188  Positive charged surface: 296.2  Negative charged surface: 139.988  Volume: 206
  Hydrophobic surface: 183.735  Hydrophilic surface: 252.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.