MMsINC Database Search


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

MMsINC code: MMs01841631

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O\1c2c(ccc(O)c2CN2CCOCC2)C(=O)/C/1=C\c1cc2OCOc2cc1

InChI:

InChI=1/C21H19NO6/c23-16-3-2-14-20(24)19(10-13-1-4-17-18(9-13)27-12-26-17)28-21(14)15(16)11-22-5-7-25-8-6-22/h1-4,9-10,23H,5-8,11-12H2/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.783 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -4.30457	SlogP: 2.8357	Reactive groups: 1

Topological Properties
Globularity: 0.0447201	Sterimol/B1: 2.66889	Sterimol/B2: 4.45435	Sterimol/B3: 5.10319
Sterimol/B4: 5.57277	Sterimol/L: 17.8483

Surface and Volume Properties
Accessible surface: 612.905	Positive charged surface: 441.701	Negative charged surface: 171.204	Volume: 340.875
Hydrophobic surface: 472.26	Hydrophilic surface: 140.645

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

MMs01841632
IBS-ZINC02355168