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IBS-ZINC02289640

 MMsINC code: MMs01824695
Type: Ionized
Formula: C20H14FN2O6-
SMILES:   Fc1ccccc1N1C(=O)\C(=C\c2ccc(OC(C(=O)[O-])C)cc2)\C(=O)NC1=O
InChI:   InChI=1/C20H15FN2O6/c1-11(19(26)27)29-13-8-6-12(7-9-13)10-14-17(24)22-20(28)23(18(14)25)16-5-3-2-4-15(16)21/h2-11H,1H3,(H,26,27)(H,22,24,28)/p-1/b14-10+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.338 g/mol  logS: -5.45783  SlogP: 1.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403533  Sterimol/B1: 2.52561  Sterimol/B2: 3.19014  Sterimol/B3: 4.98564
  Sterimol/B4: 5.05286  Sterimol/L: 19.5424 
 
 Surface and Volume Properties
  Accessible surface: 622.718  Positive charged surface: 313.365  Negative charged surface: 309.353  Volume: 340.125
  Hydrophobic surface: 386.845  Hydrophilic surface: 235.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01824694
IBS-ZINC02289640