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MMsINC code: MMs02325657

Type: Ionized
Formula: C₇H₁₂N₂O₄-2

SMILES:

O=C([O-])C(N)C(C(N)C(=O)[O-])(C)C

InChI:

InChI=1/C7H14N2O4/c1-7(2,3(8)5(10)11)4(9)6(12)13/h3-4H,8-9H2,1-2H3,(H,10,11)(H,12,13)/p-2/t3-,4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6009 kcal/mol

Physical Properties
Molecular Weight: 188.183 g/mol	logS: -0.09115	SlogP: -3.833	Reactive groups: 0

Topological Properties
Globularity: 0.347434	Sterimol/B1: 2.05767	Sterimol/B2: 3.0572	Sterimol/B3: 3.74892
Sterimol/B4: 5.75962	Sterimol/L: 10.061

Surface and Volume Properties
Accessible surface: 342.835	Positive charged surface: 177.364	Negative charged surface: 165.47	Volume: 167.5
Hydrophobic surface: 96.3544	Hydrophilic surface: 246.4806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
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:

MMs02325656
NCID-ZINC01694470