MMsINC Database Search


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MMsINC code: MMs03405255

Type: Ionized
Formula: C₆H₁₅N₂O₄+

SMILES:

O1C(C[NH3+])C([O-])C(O)C([NH3+])C1O

InChI:

InChI=1/C6H13N2O4/c7-1-2-4(9)5(10)3(8)6(11)12-2/h2-6,10-11H,1,7-8H2/q-1/p+2/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)=1.42719 kcal/mol

Physical Properties
Molecular Weight: 179.196 g/mol	logS: 1.43941	SlogP: -4.284	Reactive groups: 0

Topological Properties
Globularity: 0.279621	Sterimol/B1: 3.30405	Sterimol/B2: 3.36791	Sterimol/B3: 4.02718
Sterimol/B4: 4.96335	Sterimol/L: 9.63016

Surface and Volume Properties
Accessible surface: 348.669	Positive charged surface: 290.574	Negative charged surface: 58.0948	Volume: 157.25
Hydrophobic surface: 114.908	Hydrophilic surface: 233.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 2
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:

MMs03405254
PUBCHEM-ZINC05830452