MMsINC Database Search


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

MMsINC code: MMs01659583

Type: Neutral
Formula: C₁₈H₁₈F₃NO

SMILES:

FC(F)(F)c1ccccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H18F3NO/c1-13(11-12-14-7-3-2-4-8-14)22-17(23)15-9-5-6-10-16(15)18(19,20)21/h2-10,13H,11-12H2,1H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7656 kcal/mol

Physical Properties
Molecular Weight: 321.342 g/mol	logS: -4.94591	SlogP: 4.76797	Reactive groups: 0

Topological Properties
Globularity: 0.0792715	Sterimol/B1: 2.29493	Sterimol/B2: 2.43103	Sterimol/B3: 5.42878
Sterimol/B4: 7.63677	Sterimol/L: 15.9486

Surface and Volume Properties
Accessible surface: 557.661	Positive charged surface: 279.614	Negative charged surface: 278.047	Volume: 299.5
Hydrophobic surface: 434.082	Hydrophilic surface: 123.579

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.