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MMsINC code: MMs02111200

Type: Ionized
Formula: C₁₅H₁₇F₃NO₄-

SMILES:

FC(F)(F)c1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(=O)[O-]

InChI:

InChI=1/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9402 kcal/mol

Physical Properties
Molecular Weight: 332.298 g/mol	logS: -3.78422	SlogP: 2.8182	Reactive groups: 0

Topological Properties
Globularity: 0.125728	Sterimol/B1: 2.43729	Sterimol/B2: 3.22901	Sterimol/B3: 4.03319
Sterimol/B4: 9.11001	Sterimol/L: 14.5514

Surface and Volume Properties
Accessible surface: 557.511	Positive charged surface: 276.965	Negative charged surface: 280.546	Volume: 286.375
Hydrophobic surface: 294.715	Hydrophilic surface: 262.796

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:

MMs02111199
KEYORGANICS-ZINC02597327