MMsINC Database Search


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

MMsINC code: MMs01613122

Type: Neutral
Formula: C₁₅H₁₈F₃NO₂

SMILES:

FC(F)(F)Oc1ccc(cc1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C15H18F3NO2/c16-15(17,18)21-13-9-7-11(8-10-13)14(20)19-12-5-3-1-2-4-6-12/h7-10,12H,1-6H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8429 kcal/mol

Physical Properties
Molecular Weight: 301.308 g/mol	logS: -4.7067	SlogP: 4.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0485383	Sterimol/B1: 2.4554	Sterimol/B2: 2.65647	Sterimol/B3: 3.86954
Sterimol/B4: 5.29542	Sterimol/L: 16.605

Surface and Volume Properties
Accessible surface: 509.493	Positive charged surface: 275.987	Negative charged surface: 233.506	Volume: 265.75
Hydrophobic surface: 358.599	Hydrophilic surface: 150.894

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.