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MMsINC code: MMs02358591

Type: Ionized
Formula: C₆H₇NO₆-2

SMILES:

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

InChI:

InChI=1/C6H9NO6/c7-4(6(12)13)2(5(10)11)1-3(8)9/h2,4H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0416405 kcal/mol

Physical Properties
Molecular Weight: 189.123 g/mol	logS: 0.33522	SlogP: -6.1471	Reactive groups: 0

Topological Properties
Globularity: 0.278111	Sterimol/B1: 2.66247	Sterimol/B2: 2.89452	Sterimol/B3: 4.59189
Sterimol/B4: 4.64733	Sterimol/L: 10.5782

Surface and Volume Properties
Accessible surface: 332.874	Positive charged surface: 137.776	Negative charged surface: 195.099	Volume: 144.25
Hydrophobic surface: 47.9673	Hydrophilic surface: 284.9067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02358590
NCID-ZINC01737827