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MMsINC code: MMs03541244

Type: Ionized
Formula: C₁₃H₁₂N₂O₆-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)N)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H14N2O6/c14-11(18)9(5-6-10(16)17)15-12(19)7-3-1-2-4-8(7)13(20)21/h1-4,9H,5-6H2,(H2,14,18)(H,15,19)(H,16,17)(H,20,21)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1548 kcal/mol

Physical Properties
Molecular Weight: 292.247 g/mol	logS: -2.3794	SlogP: -2.8361	Reactive groups: 0

Topological Properties
Globularity: 0.183631	Sterimol/B1: 2.81867	Sterimol/B2: 4.05542	Sterimol/B3: 5.30781
Sterimol/B4: 5.72326	Sterimol/L: 13.7049

Surface and Volume Properties
Accessible surface: 496.136	Positive charged surface: 221.549	Negative charged surface: 274.587	Volume: 250.625
Hydrophobic surface: 206.28	Hydrophilic surface: 289.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
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

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Parent related molecule:

MMs03541243
PUBCHEM-ZINC06095190