MMsINC Database Search


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MMsINC code: MMs03071229

Type: Ionized
Formula: C₁₉H₁₃F₃NO₂-

SMILES:

FC(F)(F)c1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(cc1)CC

InChI:

InChI=1/C19H14F3NO2/c1-2-11-6-8-12(9-7-11)16-10-14(18(24)25)13-4-3-5-15(17(13)23-16)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)=67.5202 kcal/mol

Physical Properties
Molecular Weight: 344.312 g/mol	logS: -6.64414	SlogP: 4.15797	Reactive groups: 0

Topological Properties
Globularity: 0.0284589	Sterimol/B1: 2.37693	Sterimol/B2: 3.72112	Sterimol/B3: 4.90461
Sterimol/B4: 6.68115	Sterimol/L: 16.3475

Surface and Volume Properties
Accessible surface: 543.916	Positive charged surface: 235.881	Negative charged surface: 298.596	Volume: 300.125
Hydrophobic surface: 341.186	Hydrophilic surface: 202.73

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:

MMs03071228
PUBCHEM-ZINC03756575