MMsINC Database Search


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MMsINC code: MMs00672424

Type: Ionized
Formula: C₂₁H₁₇F₃NO₂-

SMILES:

FC(F)(F)c1cc(-n2c(ccc2CCC(=O)[O-])-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C21H18F3NO2/c1-14-5-7-15(8-6-14)19-11-9-17(10-12-20(26)27)25(19)18-4-2-3-16(13-18)21(22,23)24/h2-9,11,13H,10,12H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8852 kcal/mol

Physical Properties
Molecular Weight: 372.366 g/mol	logS: -5.79778	SlogP: 4.46549	Reactive groups: 0

Topological Properties
Globularity: 0.131515	Sterimol/B1: 3.56372	Sterimol/B2: 4.21363	Sterimol/B3: 4.87531
Sterimol/B4: 6.60812	Sterimol/L: 15.6745

Surface and Volume Properties
Accessible surface: 588.482	Positive charged surface: 285.199	Negative charged surface: 303.283	Volume: 336.875
Hydrophobic surface: 400.298	Hydrophilic surface: 188.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00672423
CHEMBRIDGE-ZINC01150743