MMsINC Database Search


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

MMsINC code: MMs02102237

Type: Neutral
Formula: C₂₀H₁₆FNO₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1Oc2c(C1)c1c(cc2)cccc1

InChI:

InChI=1/C20H16FNO2/c21-15-8-5-13(6-9-15)12-22-20(23)19-11-17-16-4-2-1-3-14(16)7-10-18(17)24-19/h1-10,19H,11-12H2,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0418 kcal/mol

Physical Properties
Molecular Weight: 321.351 g/mol	logS: -5.73246	SlogP: 3.86517	Reactive groups: 0

Topological Properties
Globularity: 0.0645061	Sterimol/B1: 2.80943	Sterimol/B2: 3.06232	Sterimol/B3: 4.37836
Sterimol/B4: 7.08181	Sterimol/L: 16.0679

Surface and Volume Properties
Accessible surface: 575.513	Positive charged surface: 309.166	Negative charged surface: 255.276	Volume: 302.375
Hydrophobic surface: 511.49	Hydrophilic surface: 64.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.