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MMsINC code: MMs00080033

Type: Ionized
Formula: C₁₅H₁₅F₃NO₃-

SMILES:

FC(F)(F)c1cc(NC(=O)C2CCCCC2C(=O)[O-])ccc1

InChI:

InChI=1/C15H16F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8,11-12H,1-2,6-7H2,(H,19,20)(H,21,22)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.289 kcal/mol

Physical Properties
Molecular Weight: 314.283 g/mol	logS: -3.99559	SlogP: 2.5117	Reactive groups: 0

Topological Properties
Globularity: 0.091564	Sterimol/B1: 3.19163	Sterimol/B2: 3.47451	Sterimol/B3: 3.51416
Sterimol/B4: 6.13528	Sterimol/L: 13.527

Surface and Volume Properties
Accessible surface: 492.328	Positive charged surface: 244.393	Negative charged surface: 247.935	Volume: 263.5
Hydrophobic surface: 307.991	Hydrophilic surface: 184.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00080032
ASINEX-ZINC00129784