MMsINC Database Search


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

MMsINC code: MMs02091090

Type: Neutral
Formula: C₂₁H₂₆N₂O₇

SMILES:

O(C)c1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)NC(CO)(CO)C)C

InChI:

InChI=1/C21H26N2O7/c1-5-30-20(28)15-12(2)22-17(16(15)13-6-8-14(29-4)9-7-13)18(26)19(27)23-21(3,10-24)11-25/h6-9,22,24-25H,5,10-11H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.546 kcal/mol

Physical Properties
Molecular Weight: 418.446 g/mol	logS: -3.87972	SlogP: 1.21762	Reactive groups: 0

Topological Properties
Globularity: 0.0770391	Sterimol/B1: 3.20828	Sterimol/B2: 3.84406	Sterimol/B3: 5.35711
Sterimol/B4: 9.79406	Sterimol/L: 18.0314

Surface and Volume Properties
Accessible surface: 710.589	Positive charged surface: 508.562	Negative charged surface: 202.027	Volume: 389.625
Hydrophobic surface: 472.695	Hydrophilic surface: 237.894

Pharmacophoric Properties
Hydrogen bond donors: 4	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.