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ASINEX-ZINC04945555

 MMsINC code: MMs00410573
Type: Ionized
Formula: C13H13N2O4-
SMILES:   O(C)c1ccc(OC)cc1-c1n[nH]c(C(=O)[O-])c1C
InChI:   InChI=1/C13H14N2O4/c1-7-11(14-15-12(7)13(16)17)9-6-8(18-2)4-5-10(9)19-3/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)=44.2769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.257 g/mol  logS: -2.8601  SlogP: 0.76582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125364  Sterimol/B1: 2.2148  Sterimol/B2: 3.98097  Sterimol/B3: 4.6005
  Sterimol/B4: 5.16292  Sterimol/L: 14.218 
 
 Surface and Volume Properties
  Accessible surface: 471.238  Positive charged surface: 310.539  Negative charged surface: 160.699  Volume: 239.375
  Hydrophobic surface: 318.709  Hydrophilic surface: 152.529
 
 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:


MMs00410572
ASINEX-ZINC04945555