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MMsINC code: MMs02172402

Type: Neutral
Formula: C₁₇H₁₆F₃NO₄

SMILES:

FC(F)(F)c1ccc(cc1)C(CC(=O)NCc1occc1)CC(O)=O

InChI:

InChI=1/C17H16F3NO4/c18-17(19,20)13-5-3-11(4-6-13)12(9-16(23)24)8-15(22)21-10-14-2-1-7-25-14/h1-7,12H,8-10H2,(H,21,22)(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8871 kcal/mol

Physical Properties
Molecular Weight: 355.312 g/mol	logS: -3.80274	SlogP: 4.1411	Reactive groups: 0

Topological Properties
Globularity: 0.06693	Sterimol/B1: 2.83576	Sterimol/B2: 3.39905	Sterimol/B3: 4.47629
Sterimol/B4: 7.21991	Sterimol/L: 17.3682

Surface and Volume Properties
Accessible surface: 586.142	Positive charged surface: 283.398	Negative charged surface: 302.745	Volume: 302.125
Hydrophobic surface: 339.204	Hydrophilic surface: 246.938

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02172403
MAYBRIDGE-ZINC04371623