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MMsINC code: MMs02444226

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8769 kcal/mol

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

Topological Properties
Globularity: 0.233734	Sterimol/B1: 2.4995	Sterimol/B2: 2.93122	Sterimol/B3: 3.51917
Sterimol/B4: 5.58693	Sterimol/L: 9.32483

Surface and Volume Properties
Accessible surface: 337.429	Positive charged surface: 295.313	Negative charged surface: 42.1164	Volume: 156.25
Hydrophobic surface: 109.81	Hydrophilic surface: 227.619

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:

MMs02444225
NCID-ZINC05125111