MMsINC Database Search


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

MMsINC code: MMs02707262

Type: Neutral
Formula: C₁₇H₁₆FNO

SMILES:

Fc1cc(ccc1)C(=O)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C17H16FNO/c18-16-8-4-7-14(11-16)17(20)19-10-9-15(12-19)13-5-2-1-3-6-13/h1-8,11,15H,9-10,12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.112 kcal/mol

Physical Properties
Molecular Weight: 269.319 g/mol	logS: -3.77454	SlogP: 3.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0639577	Sterimol/B1: 3.46416	Sterimol/B2: 4.07308	Sterimol/B3: 4.31592
Sterimol/B4: 4.3254	Sterimol/L: 16.1807

Surface and Volume Properties
Accessible surface: 501.817	Positive charged surface: 284.882	Negative charged surface: 216.935	Volume: 262
Hydrophobic surface: 465.167	Hydrophilic surface: 36.65

Pharmacophoric Properties
Hydrogen bond donors: 0	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.