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MMsINC code: MMs00080029

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)=21.7615 kcal/mol

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

Topological Properties
Globularity: 0.0432999	Sterimol/B1: 2.47355	Sterimol/B2: 2.66204	Sterimol/B3: 3.70374
Sterimol/B4: 6.83308	Sterimol/L: 15.1246

Surface and Volume Properties
Accessible surface: 498.28	Positive charged surface: 249.021	Negative charged surface: 249.259	Volume: 264.125
Hydrophobic surface: 308.414	Hydrophilic surface: 189.866

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:

MMs00080028
ASINEX-ZINC00129780