MMsINC Database Search


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

MMsINC code: MMs01633570

Type: Neutral
Formula: C₂₀H₂₁FN₂O₅

SMILES:

Fc1cc(ccc1OC)C(OCC(=O)Nc1ccc(N2CCOCC2)cc1)=O

InChI:

InChI=1/C20H21FN2O5/c1-26-18-7-2-14(12-17(18)21)20(25)28-13-19(24)22-15-3-5-16(6-4-15)23-8-10-27-11-9-23/h2-7,12H,8-11,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.127 kcal/mol

Physical Properties
Molecular Weight: 388.395 g/mol	logS: -4.32729	SlogP: 2.4664	Reactive groups: 0

Topological Properties
Globularity: 0.0174778	Sterimol/B1: 2.99037	Sterimol/B2: 3.03259	Sterimol/B3: 3.51911
Sterimol/B4: 5.94513	Sterimol/L: 22.1273

Surface and Volume Properties
Accessible surface: 669.489	Positive charged surface: 464.236	Negative charged surface: 205.252	Volume: 353.125
Hydrophobic surface: 549.549	Hydrophilic surface: 119.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.