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MMsINC code: MMs02358577

Type: Ionized
Formula: C₆H₈N₂O₆-2

SMILES:

O=C([O-])C([NH3+])(C(N)C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C6H10N2O6/c7-3(4(11)12)6(8,5(13)14)1-2(9)10/h3H,1,7-8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t3-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3425 kcal/mol

Physical Properties
Molecular Weight: 204.138 g/mol	logS: 0.40034	SlogP: -7.0658	Reactive groups: 0

Topological Properties
Globularity: 0.282043	Sterimol/B1: 2.66788	Sterimol/B2: 2.68804	Sterimol/B3: 4.67766
Sterimol/B4: 4.71127	Sterimol/L: 10.623

Surface and Volume Properties
Accessible surface: 330.122	Positive charged surface: 144.145	Negative charged surface: 185.976	Volume: 154.75
Hydrophobic surface: 42.6396	Hydrophilic surface: 287.4824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs02358576
NCID-ZINC01737805