MMsINC Database Search


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

MMsINC code: MMs01600482

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C)c1ccccc1CN(C(=O)COC(=O)c1cc2c(cc1O)cccc2)C

InChI:

InChI=1/C22H21NO5/c1-23(13-17-9-5-6-10-20(17)27-2)21(25)14-28-22(26)18-11-15-7-3-4-8-16(15)12-19(18)24/h3-12,24H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.234 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.1674	SlogP: 3.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0454435	Sterimol/B1: 2.37889	Sterimol/B2: 3.34781	Sterimol/B3: 4.17259
Sterimol/B4: 8.05467	Sterimol/L: 18.2945

Surface and Volume Properties
Accessible surface: 646.887	Positive charged surface: 426.987	Negative charged surface: 209.95	Volume: 361.75
Hydrophobic surface: 546.614	Hydrophilic surface: 100.273

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.