MMsINC Database Search


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MMsINC code: MMs03171330

Type: Ionized
Formula: C₆H₁₅N₂O₄+

SMILES:

O1C(CO)C(O)C(N)C([NH3+])C1O

InChI:

InChI=1/C6H14N2O4/c7-3-4(8)6(11)12-2(1-9)5(3)10/h2-6,9-11H,1,7-8H2/p+1/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)=40.7715 kcal/mol

Physical Properties
Molecular Weight: 179.196 g/mol	logS: 1.48654	SlogP: -4.0054	Reactive groups: 0

Topological Properties
Globularity: 0.220096	Sterimol/B1: 2.69167	Sterimol/B2: 3.50375	Sterimol/B3: 3.87997
Sterimol/B4: 5.39192	Sterimol/L: 9.82382

Surface and Volume Properties
Accessible surface: 350.384	Positive charged surface: 283.395	Negative charged surface: 66.9883	Volume: 161
Hydrophobic surface: 117.133	Hydrophilic surface: 233.251

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03171329
PUBCHEM-ZINC04787880