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CHEMDIV-ZINC00500128

 MMsINC code: MMs00854207
Type: Tautomer
Formula: C12H14N2O4
SMILES:   OC(=O)c1ccccc1N/C(/O)=C/C(=O)NCC
InChI:   InChI=1/C12H14N2O4/c1-2-13-10(15)7-11(16)14-9-6-4-3-5-8(9)12(17)18/h3-7,14,16H,2H2,1H3,(H,13,15)(H,17,18)/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.88638  SlogP: 1.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050439  Sterimol/B1: 3.18105  Sterimol/B2: 3.28486  Sterimol/B3: 4.21456
  Sterimol/B4: 5.28611  Sterimol/L: 15.8224 
 
 Surface and Volume Properties
  Accessible surface: 475.967  Positive charged surface: 311.768  Negative charged surface: 164.198  Volume: 231.875
  Hydrophobic surface: 284.623  Hydrophilic surface: 191.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs00854204
CHEMDIV-ZINC00500128