MMsINC Database Search


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

MMsINC code: MMs01237223

Type: Neutral
Formula: C₁₇H₁₄F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C17H14F3NO/c1-11-9-12-5-2-3-8-15(12)21(11)16(22)13-6-4-7-14(10-13)17(18,19)20/h2-8,10-11H,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.361 kcal/mol

Physical Properties
Molecular Weight: 305.299 g/mol	logS: -4.81651	SlogP: 4.60827	Reactive groups: 0

Topological Properties
Globularity: 0.033916	Sterimol/B1: 2.37837	Sterimol/B2: 2.54525	Sterimol/B3: 3.61937
Sterimol/B4: 6.50753	Sterimol/L: 15.298

Surface and Volume Properties
Accessible surface: 485.813	Positive charged surface: 226.771	Negative charged surface: 259.042	Volume: 264.125
Hydrophobic surface: 338.793	Hydrophilic surface: 147.02

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

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:

Ions/Tautomers related molecules: no related molecules available.