MMsINC Database Search


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

MMsINC code: MMs00370215

Type: Neutral
Formula: C₂₀H₂₄FNO₃

SMILES:

Fc1cc(ccc1OC)C(O)C(CN1CCOCC1)c1ccccc1

InChI:

InChI=1/C20H24FNO3/c1-24-19-8-7-16(13-18(19)21)20(23)17(15-5-3-2-4-6-15)14-22-9-11-25-12-10-22/h2-8,13,17,20,23H,9-12,14H2,1H3/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.445 kcal/mol

Physical Properties
Molecular Weight: 345.414 g/mol	logS: -3.39456	SlogP: 3.0792	Reactive groups: 0

Topological Properties
Globularity: 0.147986	Sterimol/B1: 3.01249	Sterimol/B2: 3.42557	Sterimol/B3: 5.31732
Sterimol/B4: 7.23808	Sterimol/L: 16.5982

Surface and Volume Properties
Accessible surface: 574.892	Positive charged surface: 424.167	Negative charged surface: 150.724	Volume: 336
Hydrophobic surface: 525.271	Hydrophilic surface: 49.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00370216
ASINEX-ZINC04770200