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IFLAB-ZINC00150004

 MMsINC code: MMs01976085
Type: Ionized
Formula: C12H10NO4-
SMILES:   O=C1N(C(C)C)C(=O)c2c1cc(cc2)C(=O)[O-]
InChI:   InChI=1/C12H11NO4/c1-6(2)13-10(14)8-4-3-7(12(16)17)5-9(8)11(13)15/h3-6H,1-2H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.215 g/mol  logS: -2.819  SlogP: 0.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762035  Sterimol/B1: 2.38345  Sterimol/B2: 4.21377  Sterimol/B3: 4.24881
  Sterimol/B4: 4.9052  Sterimol/L: 13.4082 
 
 Surface and Volume Properties
  Accessible surface: 421.727  Positive charged surface: 214.916  Negative charged surface: 206.812  Volume: 207.875
  Hydrophobic surface: 224.96  Hydrophilic surface: 196.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01976084
IFLAB-ZINC00150004