MMsINC Database Search


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MMsINC code: MMs00482656

Type: Ionized
Formula: C₆H₇NO₆-2

SMILES:

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

InChI:

InChI=1/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-41.1021 kcal/mol

Physical Properties
Molecular Weight: 189.123 g/mol	logS: 0.01537	SlogP: -6.1471	Reactive groups: 0

Topological Properties
Globularity: 0.316024	Sterimol/B1: 2.4018	Sterimol/B2: 3.56583	Sterimol/B3: 3.72203
Sterimol/B4: 4.31766	Sterimol/L: 9.77348

Surface and Volume Properties
Accessible surface: 323.229	Positive charged surface: 140.882	Negative charged surface: 182.347	Volume: 140.875
Hydrophobic surface: 64.0484	Hydrophilic surface: 259.1806

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:

MMs00482655
BACHEM-ZINC02004604