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ASINEX-ZINC00128425

 MMsINC code: MMs00079703
Type: Neutral
Formula: C14H11FN2O4
SMILES:   Fc1ccccc1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11FN2O4/c15-12-3-1-2-4-13(12)16-14(18)9-21-11-7-5-10(6-8-11)17(19)20/h1-8H,9H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.25 g/mol  logS: -4.5169  SlogP: 2.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00809746  Sterimol/B1: 2.11334  Sterimol/B2: 2.57952  Sterimol/B3: 2.82253
  Sterimol/B4: 5.40471  Sterimol/L: 17.8829 
 
 Surface and Volume Properties
  Accessible surface: 503.173  Positive charged surface: 235.75  Negative charged surface: 267.423  Volume: 248.375
  Hydrophobic surface: 371.313  Hydrophilic surface: 131.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.