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MMsINC code: MMs00513777

Type: Ionized
Formula: C₂₁H₁₇F₃NO₃-

SMILES:

FC(F)(F)c1ccccc1-n1c(ccc1CCC(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C21H18F3NO3/c1-28-16-10-6-14(7-11-16)18-12-8-15(9-13-20(26)27)25(18)19-5-3-2-4-17(19)21(22,23)24/h2-8,10-12H,9,13H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0849 kcal/mol

Physical Properties
Molecular Weight: 388.365 g/mol	logS: -5.37424	SlogP: 4.16567	Reactive groups: 0

Topological Properties
Globularity: 0.167894	Sterimol/B1: 2.65443	Sterimol/B2: 5.56776	Sterimol/B3: 5.79702
Sterimol/B4: 6.49191	Sterimol/L: 16.823

Surface and Volume Properties
Accessible surface: 595.289	Positive charged surface: 328.086	Negative charged surface: 267.203	Volume: 344.75
Hydrophobic surface: 424.415	Hydrophilic surface: 170.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00513776
CHEMBLOCK-ZINC01072866