MMsINC Database Search


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

MMsINC code: MMs03225298

Type: Neutral
Formula: C₈H₁₈N₂O₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1NCCN

InChI:

InChI=1/C8H18N2O5/c9-1-2-10-8-7(14)6(13)5(12)4(3-11)15-8/h4-8,10-14H,1-3,9H2/t4-,5+,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4264 kcal/mol

Physical Properties
Molecular Weight: 222.241 g/mol	logS: 1.58911	SlogP: -3.6654	Reactive groups: 0

Topological Properties
Globularity: 0.133559	Sterimol/B1: 2.49564	Sterimol/B2: 3.97388	Sterimol/B3: 4.19674
Sterimol/B4: 5.90724	Sterimol/L: 12.1403

Surface and Volume Properties
Accessible surface: 428.293	Positive charged surface: 352.409	Negative charged surface: 75.8839	Volume: 199.875
Hydrophobic surface: 182.493	Hydrophilic surface: 245.8

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs03225299
PUBCHEM-ZINC05224389