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ASINEX-ZINC00803241

 MMsINC code: MMs00171298
Type: Ionized
Formula: C12H11N2O4-
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C12H12N2O4/c1-17-10-4-3-7(5-11(10)18-2)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.23 g/mol  logS: -2.69963  SlogP: 0.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104049  Sterimol/B1: 2.26736  Sterimol/B2: 2.38899  Sterimol/B3: 2.39379
  Sterimol/B4: 7.18996  Sterimol/L: 15.0508 
 
 Surface and Volume Properties
  Accessible surface: 459.888  Positive charged surface: 297.744  Negative charged surface: 162.145  Volume: 222.75
  Hydrophobic surface: 290.316  Hydrophilic surface: 169.572
 
 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:


MMs00171297
ASINEX-ZINC00803241