MMsINC Database Search


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

MMsINC code: MMs01328115

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)N1CCCC1)=O

InChI:

InChI=1/C17H22N2O5/c1-2-23-14-8-4-3-7-13(14)17(22)18-11-16(21)24-12-15(20)19-9-5-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4156 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.93573	SlogP: 0.9807	Reactive groups: 1

Topological Properties
Globularity: 0.00964299	Sterimol/B1: 1.969	Sterimol/B2: 2.70195	Sterimol/B3: 2.98596
Sterimol/B4: 8.44045	Sterimol/L: 20.0023

Surface and Volume Properties
Accessible surface: 633.493	Positive charged surface: 445.478	Negative charged surface: 188.014	Volume: 319.625
Hydrophobic surface: 486.284	Hydrophilic surface: 147.209

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.