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NCID-ZINC05049244

 MMsINC code: MMs02433097
Type: Neutral
Formula: C11H12N2O4
SMILES:   O(CC)C(=O)N\N=C/c1ccccc1C(O)=O
InChI:   InChI=1/C11H12N2O4/c1-2-17-11(16)13-12-7-8-5-3-4-6-9(8)10(14)15/h3-7H,2H2,1H3,(H,13,16)(H,14,15)/b12-7-

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Potential Energy
Epot(MMFF94)=70.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.227 g/mol  logS: -2.14368  SlogP: 1.4648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246446  Sterimol/B1: 2.54006  Sterimol/B2: 3.36084  Sterimol/B3: 3.7043
  Sterimol/B4: 5.48877  Sterimol/L: 14.5591 
 
 Surface and Volume Properties
  Accessible surface: 455.643  Positive charged surface: 285.394  Negative charged surface: 170.249  Volume: 213.875
  Hydrophobic surface: 255.579  Hydrophilic surface: 200.064
 
 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


MMs02433098
NCID-ZINC05049244