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MMsINC code: MMs03569206

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)=41.0737 kcal/mol

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

Topological Properties
Globularity: 0.200005	Sterimol/B1: 2.17656	Sterimol/B2: 2.9457	Sterimol/B3: 3.19731
Sterimol/B4: 5.43131	Sterimol/L: 9.64439

Surface and Volume Properties
Accessible surface: 315.367	Positive charged surface: 95.4969	Negative charged surface: 155.554	Volume: 130.875
Hydrophobic surface: 96.6665	Hydrophilic surface: 218.7005

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:

MMs03569205
PUBCHEM-ZINC06158197