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MMsINC code: MMs03569209

Type: Ionized
Formula: C₆H₇NO₄-2

SMILES:

O=C([O-])C1NCC1CC(=O)[O-]

InChI:

InChI=1/C6H9NO4/c8-4(9)1-3-2-7-5(3)6(10)11/h3,5,7H,1-2H2,(H,8,9)(H,10,11)/p-2/t3-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8547 kcal/mol

Physical Properties
Molecular Weight: 157.125 g/mol	logS: 0.02285	SlogP: -3.5357	Reactive groups: 0

Topological Properties
Globularity: 0.200927	Sterimol/B1: 2.29634	Sterimol/B2: 2.71057	Sterimol/B3: 3.22975
Sterimol/B4: 5.66884	Sterimol/L: 9.83674

Surface and Volume Properties
Accessible surface: 314.361	Positive charged surface: 99.6003	Negative charged surface: 144.83	Volume: 130.875
Hydrophobic surface: 98.5288	Hydrophilic surface: 215.8322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03569208
PUBCHEM-ZINC06158199