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MMsINC code: MMs03206577

Type: Ionized
Formula: C₅H₅NO₆-2

SMILES:

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

InChI:

InChI=1/C5H7NO6/c6-2(5(11)12)1(3(7)8)4(9)10/h1-2H,6H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t2-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-40.1712 kcal/mol

Physical Properties
Molecular Weight: 175.096 g/mol	logS: 0.21714	SlogP: -6.5372	Reactive groups: 0

Topological Properties
Globularity: 0.417988	Sterimol/B1: 2.75935	Sterimol/B2: 3.37088	Sterimol/B3: 4.05587
Sterimol/B4: 4.08909	Sterimol/L: 9.36313

Surface and Volume Properties
Accessible surface: 299.349	Positive charged surface: 114.801	Negative charged surface: 184.548	Volume: 125.875
Hydrophobic surface: 30.4725	Hydrophilic surface: 268.8765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 1
Chiral centers: 1

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:

MMs03206576
PUBCHEM-ZINC05131703