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MMsINC code: MMs00539339

Type: Neutral
Formula: C₁₆H₁₈F₃NO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8116 kcal/mol

Physical Properties
Molecular Weight: 329.318 g/mol	logS: -4.56381	SlogP: 4.3806	Reactive groups: 0

Topological Properties
Globularity: 0.115574	Sterimol/B1: 2.98268	Sterimol/B2: 4.77756	Sterimol/B3: 4.77907
Sterimol/B4: 5.65229	Sterimol/L: 15.2136

Surface and Volume Properties
Accessible surface: 536.982	Positive charged surface: 289.94	Negative charged surface: 247.041	Volume: 284.125
Hydrophobic surface: 324.608	Hydrophilic surface: 212.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00539340
CHEMBLOCK-ZINC03642135