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IBS-ZINC04940537

 MMsINC code: MMs01908660
Type: Ionized
Formula: C20H15FNO5-
SMILES:   Fc1ccc(cc1)C\1N(CC(=O)[O-])C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C20H16FNO5/c1-11-2-4-13(5-3-11)18(25)16-17(12-6-8-14(21)9-7-12)22(10-15(23)24)20(27)19(16)26/h2-9,17,25H,10H2,1H3,(H,23,24)/p-1/b18-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.34 g/mol  logS: -4.88779  SlogP: 1.40122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107264  Sterimol/B1: 3.71803  Sterimol/B2: 3.82894  Sterimol/B3: 5.20336
  Sterimol/B4: 5.52812  Sterimol/L: 15.6014 
 
 Surface and Volume Properties
  Accessible surface: 580.587  Positive charged surface: 289.338  Negative charged surface: 291.249  Volume: 326.5
  Hydrophobic surface: 397.573  Hydrophilic surface: 183.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01908651
IBS-ZINC04940537