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PUBCHEM-ZINC03748359

 MMsINC code: MMs03068848
Type: Ionized
Formula: C13H13N2O4-
SMILES:   O(CC)c1ccc(cc1OC)-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C13H14N2O4/c1-3-19-11-5-4-8(6-12(11)18-2)9-7-10(13(16)17)15-14-9/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.257 g/mol  logS: -3.02684  SlogP: 0.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112504  Sterimol/B1: 2.38875  Sterimol/B2: 2.39028  Sterimol/B3: 3.21947
  Sterimol/B4: 6.72389  Sterimol/L: 16.1848 
 
 Surface and Volume Properties
  Accessible surface: 494.288  Positive charged surface: 314.02  Negative charged surface: 180.268  Volume: 241.25
  Hydrophobic surface: 303.425  Hydrophilic surface: 190.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03068847
PUBCHEM-ZINC03748359