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MMsINC code: MMs01723429

Type: Neutral
Formula: C₁₉H₁₂FN₂O₃-

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)/p-1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5119 kcal/mol

Physical Properties
Molecular Weight: 335.314 g/mol	logS: -4.92436	SlogP: 2.1623	Reactive groups: 0

Topological Properties
Globularity: 0.0346196	Sterimol/B1: 2.276	Sterimol/B2: 3.94399	Sterimol/B3: 4.24962
Sterimol/B4: 6.41555	Sterimol/L: 17.719

Surface and Volume Properties
Accessible surface: 557.911	Positive charged surface: 287.872	Negative charged surface: 270.039	Volume: 297.75
Hydrophobic surface: 410.634	Hydrophilic surface: 147.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01723430
ENAMINE-ZINC07157471