MMsINC Database Search


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

MMsINC code: MMs00341520

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1CCCOC12c1c(N(CCCOc3ccccc3OC)C2=O)cccc1

InChI:

InChI=1/C21H23NO5/c1-24-18-10-4-5-11-19(18)25-13-6-12-22-17-9-3-2-8-16(17)21(20(22)23)26-14-7-15-27-21/h2-5,8-11H,6-7,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.311 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.3921	SlogP: 3.4121	Reactive groups: 0

Topological Properties
Globularity: 0.106859	Sterimol/B1: 2.48662	Sterimol/B2: 4.2489	Sterimol/B3: 7.2456
Sterimol/B4: 7.32705	Sterimol/L: 17.1922

Surface and Volume Properties
Accessible surface: 647.499	Positive charged surface: 461.288	Negative charged surface: 186.211	Volume: 351.875
Hydrophobic surface: 599.075	Hydrophilic surface: 48.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.