MMsINC Database Search


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

MMsINC code: MMs01546758

Type: Neutral
Formula: C₂₁H₂₈N₂O₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)c1cc(n(CCCOC)c1C)C

InChI:

InChI=1/C21H28N2O5/c1-12-10-17(15(4)23(12)8-7-9-27-6)18(25)11-28-21(26)20-13(2)19(16(5)24)14(3)22-20/h10,22H,7-9,11H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0384 kcal/mol

Physical Properties
Molecular Weight: 388.464 g/mol	logS: -2.55655	SlogP: 3.59508	Reactive groups: 0

Topological Properties
Globularity: 0.0210392	Sterimol/B1: 2.3653	Sterimol/B2: 3.09774	Sterimol/B3: 4.14719
Sterimol/B4: 8.10134	Sterimol/L: 22.7257

Surface and Volume Properties
Accessible surface: 722.32	Positive charged surface: 489.616	Negative charged surface: 232.704	Volume: 389
Hydrophobic surface: 573.896	Hydrophilic surface: 148.424

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.