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MMsINC code: MMs01701431

Type: Ionized
Formula: C₁₈H₁₃F₂N₂O₄-

SMILES:

Fc1cc(F)ccc1N1C(=O)C(Nc2cc(ccc2C)C(=O)[O-])CC1=O

InChI:

InChI=1/C18H14F2N2O4/c1-9-2-3-10(18(25)26)6-13(9)21-14-8-16(23)22(17(14)24)15-5-4-11(19)7-12(15)20/h2-7,14,21H,8H2,1H3,(H,25,26)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6164 kcal/mol

Physical Properties
Molecular Weight: 359.308 g/mol	logS: -4.47013	SlogP: 1.38072	Reactive groups: 0

Topological Properties
Globularity: 0.155876	Sterimol/B1: 2.15686	Sterimol/B2: 2.32191	Sterimol/B3: 6.10589
Sterimol/B4: 7.77476	Sterimol/L: 14.9761

Surface and Volume Properties
Accessible surface: 562.053	Positive charged surface: 263.544	Negative charged surface: 298.509	Volume: 303.25
Hydrophobic surface: 409.582	Hydrophilic surface: 152.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01701430
ENAMINE-ZINC06831746