MMsINC Database Search


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

MMsINC code: MMs01378269

Type: Neutral
Formula: C₁₆H₁₅F₂NO

SMILES:

Fc1ccc(cc1)C(NC(=O)Cc1ccc(F)cc1)C

InChI:

InChI=1/C16H15F2NO/c1-11(13-4-8-15(18)9-5-13)19-16(20)10-12-2-6-14(17)7-3-12/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0901 kcal/mol

Physical Properties
Molecular Weight: 275.298 g/mol	logS: -4.27755	SlogP: 3.48017	Reactive groups: 0

Topological Properties
Globularity: 0.089149	Sterimol/B1: 1.969	Sterimol/B2: 3.10743	Sterimol/B3: 4.53484
Sterimol/B4: 6.00768	Sterimol/L: 16.5166

Surface and Volume Properties
Accessible surface: 517.742	Positive charged surface: 274.368	Negative charged surface: 243.373	Volume: 258.75
Hydrophobic surface: 468.849	Hydrophilic surface: 48.893

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.