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ASINEX-ZINC04453808

 MMsINC code: MMs00337912
Type: Ionized
Formula: C10H8FN2O2-
SMILES:   Fc1cc2nc([nH]c2cc1)CCC(=O)[O-]
InChI:   InChI=1/C10H9FN2O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.78263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.184 g/mol  logS: -2.10462  SlogP: 0.38447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053349  Sterimol/B1: 3.06854  Sterimol/B2: 3.11382  Sterimol/B3: 3.26669
  Sterimol/B4: 4.71866  Sterimol/L: 13.2816 
 
 Surface and Volume Properties
  Accessible surface: 394.13  Positive charged surface: 204.484  Negative charged surface: 189.646  Volume: 178.75
  Hydrophobic surface: 253.304  Hydrophilic surface: 140.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00337911
ASINEX-ZINC04453808