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IBS-ZINC04704528

 MMsINC code: MMs01889185
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)=74.7456 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: 0.0426084  Sterimol/B1: 3.18843  Sterimol/B2: 3.85584  Sterimol/B3: 5.77601
  Sterimol/B4: 5.9902  Sterimol/L: 17.5781 
 
 Surface and Volume Properties
  Accessible surface: 631.634  Positive charged surface: 320.556  Negative charged surface: 311.078  Volume: 339.625
  Hydrophobic surface: 391.823  Hydrophilic surface: 239.811
 
 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:


MMs01889184
IBS-ZINC04704528