MMsINC Database Search


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MMsINC code: MMs00739023

Type: Ionized
Formula: C₁₆H₄F₆NO₃-

SMILES:

Fc1c(F)c(F)c2N(C=C(C(=O)[O-])C(=O)c2c1F)c1cc(F)c(F)cc1

InChI:

InChI=1/C16H5F6NO3/c17-7-2-1-5(3-8(7)18)23-4-6(16(25)26)15(24)9-10(19)11(20)12(21)13(22)14(9)23/h1-4H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4351 kcal/mol

Physical Properties
Molecular Weight: 372.2 g/mol	logS: -5.89823	SlogP: 2.4894	Reactive groups: 1

Topological Properties
Globularity: 0.098066	Sterimol/B1: 2.37368	Sterimol/B2: 4.52615	Sterimol/B3: 5.16269
Sterimol/B4: 6.64104	Sterimol/L: 13.131

Surface and Volume Properties
Accessible surface: 497.057	Positive charged surface: 172.046	Negative charged surface: 325.011	Volume: 260.625
Hydrophobic surface: 368.309	Hydrophilic surface: 128.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00739022
CHEMBRIDGE-ZINC02901079