MMsINC Database Search


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MMsINC code: MMs02972339

Type: Ionized
Formula: C₁₆H₁₀N₂O₈-2

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H12N2O8/c19-14(8-26-13-4-2-1-3-12(13)18(24)25)17-11-6-9(15(20)21)5-10(7-11)16(22)23/h1-7H,8H2,(H,17,19)(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6404 kcal/mol

Physical Properties
Molecular Weight: 358.262 g/mol	logS: -4.68162	SlogP: -0.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0063712	Sterimol/B1: 2.37027	Sterimol/B2: 2.90366	Sterimol/B3: 4.43261
Sterimol/B4: 6.31853	Sterimol/L: 17.5585

Surface and Volume Properties
Accessible surface: 565.956	Positive charged surface: 220.825	Negative charged surface: 345.131	Volume: 292.5
Hydrophobic surface: 258.443	Hydrophilic surface: 307.513

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

MMs02972338
PUBCHEM-ZINC02979200