MMsINC Database Search


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MMsINC code: MMs02167618

Type: Ionized
Formula: C₁₇H₁₄F₃N₂O₄-

SMILES:

FC(F)(F)c1cc(Oc2ncc(NC(=O)CCCC(=O)[O-])cc2)ccc1

InChI:

InChI=1/C17H15F3N2O4/c18-17(19,20)11-3-1-4-13(9-11)26-15-8-7-12(10-21-15)22-14(23)5-2-6-16(24)25/h1,3-4,7-10H,2,5-6H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0717 kcal/mol

Physical Properties
Molecular Weight: 367.303 g/mol	logS: -3.70125	SlogP: 3.0629	Reactive groups: 0

Topological Properties
Globularity: 0.0378402	Sterimol/B1: 2.33948	Sterimol/B2: 3.5668	Sterimol/B3: 4.94697
Sterimol/B4: 5.31689	Sterimol/L: 19.6835

Surface and Volume Properties
Accessible surface: 612.202	Positive charged surface: 306.016	Negative charged surface: 306.186	Volume: 309.25
Hydrophobic surface: 359.141	Hydrophilic surface: 253.061

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02167617
MAYBRIDGE-ZINC04334094