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MMsINC code: MMs00539340

Type: Ionized
Formula: C₁₆H₁₇F₃NO₃-

SMILES:

FC(F)(F)c1ccc(NC(=O)CC2(CCCC2)CC(=O)[O-])cc1

InChI:

InChI=1/C16H18F3NO3/c17-16(18,19)11-3-5-12(6-4-11)20-13(21)9-15(10-14(22)23)7-1-2-8-15/h3-6H,1-2,7-10H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1228 kcal/mol

Physical Properties
Molecular Weight: 328.31 g/mol	logS: -4.82426	SlogP: 3.0459	Reactive groups: 0

Topological Properties
Globularity: 0.069141	Sterimol/B1: 3.45388	Sterimol/B2: 3.47759	Sterimol/B3: 4.18139
Sterimol/B4: 4.98191	Sterimol/L: 15.8811

Surface and Volume Properties
Accessible surface: 521.591	Positive charged surface: 250.611	Negative charged surface: 270.98	Volume: 282.625
Hydrophobic surface: 325.122	Hydrophilic surface: 196.469

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

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Parent related molecule:

MMs00539339
CHEMBLOCK-ZINC03642135