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NCID-ZINC04683335

 MMsINC code: MMs02392965
Type: Neutral
Formula: C12H14N2O4
SMILES:   OC(=O)c1ccc(N\N=C(\CCC(O)=O)/C)cc1
InChI:   InChI=1/C12H14N2O4/c1-8(2-7-11(15)16)13-14-10-5-3-9(4-6-10)12(17)18/h3-6,14H,2,7H2,1H3,(H,15,16)(H,17,18)/b13-8-

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Potential Energy
Epot(MMFF94)=46.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.27425  SlogP: 2.0374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034748  Sterimol/B1: 2.07258  Sterimol/B2: 2.89664  Sterimol/B3: 2.93039
  Sterimol/B4: 7.50029  Sterimol/L: 14.6076 
 
 Surface and Volume Properties
  Accessible surface: 486.087  Positive charged surface: 285.204  Negative charged surface: 200.883  Volume: 231.25
  Hydrophobic surface: 274.576  Hydrophilic surface: 211.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02392966
NCID-ZINC04683335