MMsINC Database Search


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

MMsINC code: MMs01337363

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1ccccc1C(C)C)=O)cccc2

InChI:

InChI=1/C22H21NO4/c1-14(2)17-9-5-6-10-19(17)23-21(25)13-27-22(26)18-11-15-7-3-4-8-16(15)12-20(18)24/h3-12,14,24H,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.735 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.46988	SlogP: 4.4643	Reactive groups: 0

Topological Properties
Globularity: 0.0229146	Sterimol/B1: 2.49268	Sterimol/B2: 3.73356	Sterimol/B3: 4.62902
Sterimol/B4: 6.97317	Sterimol/L: 18.8417

Surface and Volume Properties
Accessible surface: 649.967	Positive charged surface: 383.707	Negative charged surface: 255.879	Volume: 353.625
Hydrophobic surface: 502.917	Hydrophilic surface: 147.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.