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CHEMBLOCK-ZINC00129479

 MMsINC code: MMs00500933
Type: Ionized
Formula: C12H13N2O4-
SMILES:   O=C([O-])c1cc(NC(=O)C)cc(NC(=O)C)c1C
InChI:   InChI=1/C12H14N2O4/c1-6-10(12(17)18)4-9(13-7(2)15)5-11(6)14-8(3)16/h4-5H,1-3H3,(H,13,15)(H,14,16)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -2.1941  SlogP: 0.27532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226191  Sterimol/B1: 2.38846  Sterimol/B2: 2.92376  Sterimol/B3: 3.81596
  Sterimol/B4: 7.16492  Sterimol/L: 13.3376 
 
 Surface and Volume Properties
  Accessible surface: 468.474  Positive charged surface: 249.695  Negative charged surface: 218.779  Volume: 230.375
  Hydrophobic surface: 292.251  Hydrophilic surface: 176.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00500932
CHEMBLOCK-ZINC00129479