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MMsINC code: MMs02390412

Type: Ionized
Formula: C₆H₁₆N₂O₄+2

SMILES:

OC1C([NH3+])C(O)C(O)C(O)C1[NH3+]

InChI:

InChI=1/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+2/t1-,2-,3-,4+,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.395 kcal/mol

Physical Properties
Molecular Weight: 180.204 g/mol	logS: 1.73684	SlogP: -5.3354	Reactive groups: 0

Topological Properties
Globularity: 0.226782	Sterimol/B1: 2.79683	Sterimol/B2: 3.44669	Sterimol/B3: 4.37016
Sterimol/B4: 4.41633	Sterimol/L: 9.4694

Surface and Volume Properties
Accessible surface: 346.75	Positive charged surface: 293.005	Negative charged surface: 53.745	Volume: 162.625
Hydrophobic surface: 81.2755	Hydrophilic surface: 265.4745

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02390411
NCID-ZINC04536627