MMsINC Database Search


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MMsINC code: MMs03071387

Type: Ionized
Formula: C₁₉H₁₃F₃NO₂-

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc2c(cccc2CC)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H14F3NO2/c1-2-11-4-3-5-14-15(18(24)25)10-16(23-17(11)14)12-6-8-13(9-7-12)19(20,21)22/h3-10H,2H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6853 kcal/mol

Physical Properties
Molecular Weight: 344.312 g/mol	logS: -6.33069	SlogP: 4.15797	Reactive groups: 0

Topological Properties
Globularity: 0.041977	Sterimol/B1: 2.14155	Sterimol/B2: 2.49041	Sterimol/B3: 3.89609
Sterimol/B4: 9.52108	Sterimol/L: 15.535

Surface and Volume Properties
Accessible surface: 546.183	Positive charged surface: 222.209	Negative charged surface: 314.649	Volume: 300.375
Hydrophobic surface: 330.931	Hydrophilic surface: 215.252

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:

MMs03071386
PUBCHEM-ZINC03756739