MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03071955

Type: Ionized
Formula: C₂₁H₁₇F₃NO₂-

SMILES:

FC(F)(F)c1ccccc1-c1nc2c(cc(cc2)C(CC)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C21H18F3NO2/c1-3-12(2)13-8-9-18-15(10-13)16(20(26)27)11-19(25-18)14-6-4-5-7-17(14)21(22,23)24/h4-12H,3H2,1-2H3,(H,26,27)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7693 kcal/mol

Physical Properties
Molecular Weight: 372.366 g/mol	logS: -7.67458	SlogP: 5.1091	Reactive groups: 0

Topological Properties
Globularity: 0.0614559	Sterimol/B1: 2.49404	Sterimol/B2: 4.60185	Sterimol/B3: 4.8374
Sterimol/B4: 5.43594	Sterimol/L: 17.4299

Surface and Volume Properties
Accessible surface: 596.378	Positive charged surface: 282.527	Negative charged surface: 305.6	Volume: 336.5
Hydrophobic surface: 386.972	Hydrophilic surface: 209.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03071954
PUBCHEM-ZINC03757400