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MMsINC code: MMs02162436

Type: Ionized
Formula: C₁₇H₁₆F₃N₂O₃-

SMILES:

FC(F)(F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCC(=O)[O-]

InChI:

InChI=1/C17H17F3N2O3/c18-17(19,20)16-15-11(10-4-1-2-5-12(10)21-15)8-9-22(16)13(23)6-3-7-14(24)25/h1-2,4-5,16,21H,3,6-9H2,(H,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8716 kcal/mol

Physical Properties
Molecular Weight: 353.32 g/mol	logS: -3.3566	SlogP: 2.59157	Reactive groups: 0

Topological Properties
Globularity: 0.0565014	Sterimol/B1: 2.46032	Sterimol/B2: 3.0187	Sterimol/B3: 3.93774
Sterimol/B4: 7.03918	Sterimol/L: 17.7698

Surface and Volume Properties
Accessible surface: 556.6	Positive charged surface: 286.426	Negative charged surface: 264.104	Volume: 299.125
Hydrophobic surface: 332.847	Hydrophilic surface: 223.753

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

MMs02162435
MAYBRIDGE-ZINC03983634