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PUBCHEM-ZINC03778824

 MMsINC code: MMs03075801
Type: Ionized
Formula: C22H14FN2O2-
SMILES:   Fc1cc2c(nc(-c3ccc(cc3)-c3ccccc3)c(N)c2C(=O)[O-])cc1
InChI:   InChI=1/C22H15FN2O2/c23-16-10-11-18-17(12-16)19(22(26)27)20(24)21(25-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,24H2,(H,26,27)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.364 g/mol  logS: -7.04069  SlogP: 3.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205555  Sterimol/B1: 3.09566  Sterimol/B2: 3.30183  Sterimol/B3: 4.70678
  Sterimol/B4: 5.85602  Sterimol/L: 18.6876 
 
 Surface and Volume Properties
  Accessible surface: 593.051  Positive charged surface: 292.959  Negative charged surface: 287.513  Volume: 328.375
  Hydrophobic surface: 468.852  Hydrophilic surface: 124.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03075800
PUBCHEM-ZINC03778824