MMsINC Database Search


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MMsINC code: MMs03067407

Type: Ionized
Formula: C₁₉H₁₅F₃NO₂-

SMILES:

FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cccc2CC)c1CC(=O)[O-]

InChI:

InChI=1/C19H16F3NO2/c1-2-11-5-4-8-14-15(10-16(24)25)18(23-17(11)14)12-6-3-7-13(9-12)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)=59.2285 kcal/mol

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

Topological Properties
Globularity: 0.114243	Sterimol/B1: 2.55353	Sterimol/B2: 3.75374	Sterimol/B3: 4.31342
Sterimol/B4: 9.13383	Sterimol/L: 13.9994

Surface and Volume Properties
Accessible surface: 565.062	Positive charged surface: 253.318	Negative charged surface: 306.661	Volume: 306.5
Hydrophobic surface: 351.325	Hydrophilic surface: 213.737

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:

MMs03067406
PUBCHEM-ZINC03742492