MMsINC Database Search


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

MMsINC code: MMs01408031

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)c1cc(OC)c(OCC)cc1)cc2

InChI:

InChI=1/C20H21NO7/c1-3-25-15-6-4-13(10-17(15)24-2)20(23)28-12-19(22)21-14-5-7-16-18(11-14)27-9-8-26-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.856 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.44061	SlogP: 2.6606	Reactive groups: 0

Topological Properties
Globularity: 0.0147105	Sterimol/B1: 2.57317	Sterimol/B2: 3.29679	Sterimol/B3: 3.34504
Sterimol/B4: 8.173	Sterimol/L: 20.9568

Surface and Volume Properties
Accessible surface: 690.702	Positive charged surface: 502.028	Negative charged surface: 188.673	Volume: 354.625
Hydrophobic surface: 547.134	Hydrophilic surface: 143.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.