MMsINC Database Search


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MMsINC code: MMs00482630

Type: Ionized
Formula: C₈H₁₃N₂O₆-

SMILES:

OCC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H14N2O6/c9-4(1-2-6(12)13)7(14)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/p-1/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6273 kcal/mol

Physical Properties
Molecular Weight: 233.2 g/mol	logS: 0.17619	SlogP: -5.646	Reactive groups: 0

Topological Properties
Globularity: 0.0879987	Sterimol/B1: 2.9468	Sterimol/B2: 3.39447	Sterimol/B3: 4.01714
Sterimol/B4: 4.43866	Sterimol/L: 13.3087

Surface and Volume Properties
Accessible surface: 427.064	Positive charged surface: 244.593	Negative charged surface: 182.471	Volume: 197
Hydrophobic surface: 127.83	Hydrophilic surface: 299.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs00482629
BACHEM-ZINC01763954