MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01890028

Type: Ionized
Formula: C₁₁H₆NO₄-

SMILES:

O=C1N(c2ccccc2C(=O)[O-])C(=O)C=C1

InChI:

InChI=1/C11H7NO4/c13-9-5-6-10(14)12(9)8-4-2-1-3-7(8)11(15)16/h1-6H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1822 kcal/mol

Physical Properties
Molecular Weight: 216.172 g/mol	logS: -2.7528	SlogP: -0.5205	Reactive groups: 1

Topological Properties
Globularity: 0.0626875	Sterimol/B1: 3.15227	Sterimol/B2: 3.26213	Sterimol/B3: 3.60293
Sterimol/B4: 5.50726	Sterimol/L: 11.3531

Surface and Volume Properties
Accessible surface: 380.045	Positive charged surface: 151.127	Negative charged surface: 228.918	Volume: 185.25
Hydrophobic surface: 235.844	Hydrophilic surface: 144.201

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

MMs01890027
IBS-ZINC04729531