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MMsINC code: MMs01723311

Type: Neutral
Formula: C₁₉H₁₂FN₂O₃-

SMILES:

Fc1cc(ccc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(=O)[O-])C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3529 kcal/mol

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

Topological Properties
Globularity: 0.0379133	Sterimol/B1: 2.28206	Sterimol/B2: 3.86509	Sterimol/B3: 4.48632
Sterimol/B4: 6.52806	Sterimol/L: 17.4661

Surface and Volume Properties
Accessible surface: 556.854	Positive charged surface: 286.54	Negative charged surface: 270.315	Volume: 296.5
Hydrophobic surface: 409.594	Hydrophilic surface: 147.26

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

MMs01723312
ENAMINE-ZINC07156523