MMsINC Database Search


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MMsINC code: MMs03067405

Type: Ionized
Formula: C₁₉H₁₅F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1-c1[nH]c2c(cccc2CC)c1CC(=O)[O-]

InChI:

InChI=1/C19H16F3NO2/c1-2-11-6-5-8-12-14(10-16(24)25)18(23-17(11)12)13-7-3-4-9-15(13)19(20,21)22/h3-9,23H,2,10H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9796 kcal/mol

Physical Properties
Molecular Weight: 346.328 g/mol	logS: -6.09352	SlogP: 4.01994	Reactive groups: 0

Topological Properties
Globularity: 0.15539	Sterimol/B1: 2.10829	Sterimol/B2: 2.54318	Sterimol/B3: 5.77607
Sterimol/B4: 8.74743	Sterimol/L: 13.7023

Surface and Volume Properties
Accessible surface: 535.959	Positive charged surface: 249.562	Negative charged surface: 282.866	Volume: 305
Hydrophobic surface: 357.26	Hydrophilic surface: 178.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03067404
PUBCHEM-ZINC03742491