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MMsINC code: MMs01723430

Type: Tautomer
Formula: C₁₉H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(O)=O)C2=O

InChI:

InChI=1/C19H13FN2O3/c20-14-4-1-11(2-5-14)9-12-7-8-22-17(12)21-16-10-13(19(24)25)3-6-15(16)18(22)23/h1-6,9-10H,7-8H2,(H,24,25)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9051 kcal/mol

Physical Properties
Molecular Weight: 336.322 g/mol	logS: -4.66391	SlogP: 3.497	Reactive groups: 0

Topological Properties
Globularity: 0.0222066	Sterimol/B1: 2.1183	Sterimol/B2: 3.05821	Sterimol/B3: 3.75878
Sterimol/B4: 6.90346	Sterimol/L: 18.0116

Surface and Volume Properties
Accessible surface: 554.473	Positive charged surface: 308.601	Negative charged surface: 245.872	Volume: 296.625
Hydrophobic surface: 404.384	Hydrophilic surface: 150.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01723429
ENAMINE-ZINC07157471