MMsINC Database Search


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

MMsINC code: MMs02688009

Type: Neutral
Formula: C₁₆H₁₆F₃NO

SMILES:

FC(F)(F)c1ccc(Oc2cc(ccc2C(C)C)C)nc1

InChI:

InChI=1/C16H16F3NO/c1-10(2)13-6-4-11(3)8-14(13)21-15-7-5-12(9-20-15)16(17,18)19/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5739 kcal/mol

Physical Properties
Molecular Weight: 295.304 g/mol	logS: -4.94209	SlogP: 5.63602	Reactive groups: 0

Topological Properties
Globularity: 0.162841	Sterimol/B1: 2.30406	Sterimol/B2: 3.34676	Sterimol/B3: 4.36018
Sterimol/B4: 8.56171	Sterimol/L: 13.3092

Surface and Volume Properties
Accessible surface: 510.173	Positive charged surface: 266.965	Negative charged surface: 243.208	Volume: 269.25
Hydrophobic surface: 363.497	Hydrophilic surface: 146.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.