MMsINC Database Search


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MMsINC code: MMs03786519

Type: Ionized
Formula: C₁₂H₁₀N₂O₆-2

SMILES:

O=C(C(N)C(=O)[O-])c1ccc(cc1)C(=O)C(N)C(=O)[O-]

InChI:

InChI=1/C12H12N2O6/c13-7(11(17)18)9(15)5-1-2-6(4-3-5)10(16)8(14)12(19)20/h1-4,7-8H,13-14H2,(H,17,18)(H,19,20)/p-2/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.597 kcal/mol

Physical Properties
Molecular Weight: 278.22 g/mol	logS: -1.89	SlogP: -3.7936	Reactive groups: 0

Topological Properties
Globularity: 0.0478045	Sterimol/B1: 2.34427	Sterimol/B2: 2.81911	Sterimol/B3: 3.10346
Sterimol/B4: 5.57629	Sterimol/L: 14.2352

Surface and Volume Properties
Accessible surface: 453.326	Positive charged surface: 205.593	Negative charged surface: 247.733	Volume: 231.625
Hydrophobic surface: 137.774	Hydrophilic surface: 315.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03786518
PUBCHEM-ZINC06535437