MMsINC Database Search


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

MMsINC code: MMs03276614

Type: Neutral
Formula: C₁₃H₁₇F₂NO

SMILES:

Fc1cc(NC(=O)CCCCCC)ccc1F

InChI:

InChI=1/C13H17F2NO/c1-2-3-4-5-6-13(17)16-10-7-8-11(14)12(15)9-10/h7-9H,2-6H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0625 kcal/mol

Physical Properties
Molecular Weight: 241.281 g/mol	logS: -4.44694	SlogP: 3.8737	Reactive groups: 0

Topological Properties
Globularity: 0.0229613	Sterimol/B1: 2.50905	Sterimol/B2: 3.15995	Sterimol/B3: 3.44373
Sterimol/B4: 4.34212	Sterimol/L: 17.3866

Surface and Volume Properties
Accessible surface: 495.941	Positive charged surface: 316.617	Negative charged surface: 179.324	Volume: 234
Hydrophobic surface: 430.012	Hydrophilic surface: 65.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.