MMsINC Database Search


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

MMsINC code: MMs02650333

Type: Neutral
Formula: C₁₇H₁₆F₃NO

SMILES:

FC(F)(F)C(NC(=O)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C17H16F3NO/c18-17(19,20)15(11-13-7-3-1-4-8-13)21-16(22)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5143 kcal/mol

Physical Properties
Molecular Weight: 307.315 g/mol	logS: -4.50484	SlogP: 3.93874	Reactive groups: 0

Topological Properties
Globularity: 0.109695	Sterimol/B1: 2.53924	Sterimol/B2: 3.5001	Sterimol/B3: 3.55732
Sterimol/B4: 7.9658	Sterimol/L: 13.8627

Surface and Volume Properties
Accessible surface: 536.241	Positive charged surface: 266.744	Negative charged surface: 269.497	Volume: 282.75
Hydrophobic surface: 424.692	Hydrophilic surface: 111.549

Pharmacophoric Properties
Hydrogen bond donors: 1	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.