MMsINC Database Search


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

MMsINC code: MMs00084035

Type: Ionized
Formula: C₁₅H₁₇FNO+

SMILES:

Fc1ccc(cc1)C[NH2+]Cc1ccc(OC)cc1

InChI:

InChI=1/C15H16FNO/c1-18-15-8-4-13(5-9-15)11-17-10-12-2-6-14(16)7-3-12/h2-9,17H,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8841 kcal/mol

Physical Properties
Molecular Weight: 246.305 g/mol	logS: -3.21425	SlogP: 2.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0999004	Sterimol/B1: 2.89208	Sterimol/B2: 3.30426	Sterimol/B3: 4.36777
Sterimol/B4: 5.18016	Sterimol/L: 16.0618

Surface and Volume Properties
Accessible surface: 513.142	Positive charged surface: 334.566	Negative charged surface: 178.576	Volume: 251.25
Hydrophobic surface: 474.897	Hydrophilic surface: 38.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00084034
ASINEX-ZINC00172164