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MMsINC code: MMs00560931

Type: Ionized
Formula: C₁₂H₁₀N₂O₆-2

SMILES:

O=C(NCC(=O)[O-])c1cc(ccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C12H12N2O6/c15-9(16)5-13-11(19)7-2-1-3-8(4-7)12(20)14-6-10(17)18/h1-4H,5-6H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1066 kcal/mol

Physical Properties
Molecular Weight: 278.22 g/mol	logS: -2.18972	SlogP: -3.354	Reactive groups: 0

Topological Properties
Globularity: 0.0129201	Sterimol/B1: 2.57192	Sterimol/B2: 2.6686	Sterimol/B3: 2.67067
Sterimol/B4: 5.78205	Sterimol/L: 18.1336

Surface and Volume Properties
Accessible surface: 488.488	Positive charged surface: 237.131	Negative charged surface: 251.357	Volume: 233.625
Hydrophobic surface: 213.745	Hydrophilic surface: 274.743

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

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:

MMs00560930
CHEMBLOCK-ZINC04601717