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MMsINC code: MMs03405254

Type: Neutral
Formula: C₆H₁₄N₂O₄

SMILES:

O1C(CN)C(O)C(O)C(N)C1O

InChI:

InChI=1/C6H14N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5+,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4609 kcal/mol

Physical Properties
Molecular Weight: 178.188 g/mol	logS: 1.46215	SlogP: -3.2886	Reactive groups: 0

Topological Properties
Globularity: 0.303478	Sterimol/B1: 3.10998	Sterimol/B2: 3.28309	Sterimol/B3: 4.2063
Sterimol/B4: 5.04214	Sterimol/L: 9.74976

Surface and Volume Properties
Accessible surface: 356.637	Positive charged surface: 294.688	Negative charged surface: 61.9491	Volume: 158
Hydrophobic surface: 111.733	Hydrophilic surface: 244.904

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03405255
PUBCHEM-ZINC05830452