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MMsINC code: MMs02240186

Type: Ionized
Formula: C₆H₁₆N₂O₃+2

SMILES:

OC1C(O)C([NH3+])CC([NH3+])C1O

InChI:

InChI=1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8061 kcal/mol

Physical Properties
Molecular Weight: 164.205 g/mol	logS: 1.33253	SlogP: -4.3062	Reactive groups: 0

Topological Properties
Globularity: 0.198842	Sterimol/B1: 2.49443	Sterimol/B2: 3.09553	Sterimol/B3: 3.10428
Sterimol/B4: 6.17829	Sterimol/L: 9.21363

Surface and Volume Properties
Accessible surface: 339.622	Positive charged surface: 298.975	Negative charged surface: 40.6472	Volume: 155
Hydrophobic surface: 104.337	Hydrophilic surface: 235.285

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 4

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:

Parent related molecule:

MMs02240185
NCID-ZINC01583317