MMsINC Database Search


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

MMsINC code: MMs03068143

Type: Neutral
Formula: C₂₀H₁₉F₂NO₂

SMILES:

Fc1cc(F)ccc1-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O

InChI:

InChI=1/C20H19F2NO2/c1-2-3-4-12-5-8-18-15(9-12)16(11-19(24)25)20(23-18)14-7-6-13(21)10-17(14)22/h5-10,23H,2-4,11H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0451 kcal/mol

Physical Properties
Molecular Weight: 343.373 g/mol	logS: -6.71037	SlogP: 5.08274	Reactive groups: 0

Topological Properties
Globularity: 0.0505541	Sterimol/B1: 2.39272	Sterimol/B2: 4.35202	Sterimol/B3: 4.59673
Sterimol/B4: 6.22791	Sterimol/L: 18.2257

Surface and Volume Properties
Accessible surface: 592.766	Positive charged surface: 355.928	Negative charged surface: 233.41	Volume: 321
Hydrophobic surface: 467.65	Hydrophilic surface: 125.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs03068144
PUBCHEM-ZINC03745997