MMsINC Database Search


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

MMsINC code: MMs01509232

Type: Neutral
Formula: C₁₆H₁₅F₂NO₂

SMILES:

Fc1cc(F)ccc1NC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C16H15F2NO2/c1-21-13-6-2-11(3-7-13)4-9-16(20)19-15-8-5-12(17)10-14(15)18/h2-3,5-8,10H,4,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2103 kcal/mol

Physical Properties
Molecular Weight: 291.297 g/mol	logS: -3.9386	SlogP: 3.54467	Reactive groups: 0

Topological Properties
Globularity: 0.0335098	Sterimol/B1: 3.02983	Sterimol/B2: 3.09985	Sterimol/B3: 3.21867
Sterimol/B4: 4.70568	Sterimol/L: 18.7224

Surface and Volume Properties
Accessible surface: 536.447	Positive charged surface: 320.147	Negative charged surface: 216.3	Volume: 265.5
Hydrophobic surface: 484.478	Hydrophilic surface: 51.969

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.