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CHEMBRIDGE-ZINC00474940

 MMsINC code: MMs00628679
Type: Ionized
Formula: C12H10NO4-
SMILES:   O=C1N(CCC)C(=O)c2c1cc(cc2)C(=O)[O-]
InChI:   InChI=1/C12H11NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6H,2,5H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.215 g/mol  logS: -2.69356  SlogP: 0.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365445  Sterimol/B1: 2.4508  Sterimol/B2: 3.2235  Sterimol/B3: 3.80444
  Sterimol/B4: 4.5335  Sterimol/L: 14.3634 
 
 Surface and Volume Properties
  Accessible surface: 428.457  Positive charged surface: 222.076  Negative charged surface: 206.381  Volume: 206.625
  Hydrophobic surface: 241.847  Hydrophilic surface: 186.61
 
 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:


MMs00628678
CHEMBRIDGE-ZINC00474940