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MMsINC code: MMs03225300

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)=62.6905 kcal/mol

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

Topological Properties
Globularity: 0.091934	Sterimol/B1: 2.59574	Sterimol/B2: 3.56981	Sterimol/B3: 5.00645
Sterimol/B4: 5.40557	Sterimol/L: 12.2743

Surface and Volume Properties
Accessible surface: 439.172	Positive charged surface: 358.562	Negative charged surface: 80.6102	Volume: 200.625
Hydrophobic surface: 185.172	Hydrophilic surface: 254

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

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Ions/Tautomers related molecules

MMs03225301
PUBCHEM-ZINC05224393