MMsINC Database Search


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

MMsINC code: MMs01600107

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1ccccc1CN(C(=O)COC(=O)c1c2c(ccc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.982 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.52935	SlogP: 3.9302	Reactive groups: 0

Topological Properties
Globularity: 0.0603883	Sterimol/B1: 2.1497	Sterimol/B2: 3.1728	Sterimol/B3: 4.702
Sterimol/B4: 7.97639	Sterimol/L: 18.0765

Surface and Volume Properties
Accessible surface: 628.503	Positive charged surface: 411.738	Negative charged surface: 205.978	Volume: 354.625
Hydrophobic surface: 574.999	Hydrophilic surface: 53.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.