MMsINC Database Search


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

MMsINC code: MMs00341519

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1CCCOC12c1c(N(CCOc3ccccc3OC)C2=O)cccc1

InChI:

InChI=1/C20H21NO5/c1-23-17-9-4-5-10-18(17)24-14-11-21-16-8-3-2-7-15(16)20(19(21)22)25-12-6-13-26-20/h2-5,7-10H,6,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.167 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.19033	SlogP: 3.022	Reactive groups: 0

Topological Properties
Globularity: 0.134938	Sterimol/B1: 3.25219	Sterimol/B2: 3.68333	Sterimol/B3: 4.4309
Sterimol/B4: 8.58657	Sterimol/L: 14.0234

Surface and Volume Properties
Accessible surface: 589.506	Positive charged surface: 418.098	Negative charged surface: 171.408	Volume: 335.5
Hydrophobic surface: 555.988	Hydrophilic surface: 33.518

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.