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PUBCHEM-ZINC03748234

 MMsINC code: MMs03068740
Type: Ionized
Formula: C13H13N2O3-
SMILES:   O(C)c1c(cc(cc1C)-c1n[nH]c(c1)C(=O)[O-])C
InChI:   InChI=1/C13H14N2O3/c1-7-4-9(5-8(2)12(7)18-3)10-6-11(13(16)17)15-14-10/h4-6H,1-3H3,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.258 g/mol  logS: -2.97019  SlogP: 1.06564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326524  Sterimol/B1: 2.22994  Sterimol/B2: 2.32932  Sterimol/B3: 3.27234
  Sterimol/B4: 7.26176  Sterimol/L: 15.0026 
 
 Surface and Volume Properties
  Accessible surface: 460.551  Positive charged surface: 269.028  Negative charged surface: 191.523  Volume: 230.875
  Hydrophobic surface: 297.311  Hydrophilic surface: 163.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03068739
PUBCHEM-ZINC03748234