MMsINC Database Search


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

MMsINC code: MMs00362505

Type: Ionized
Formula: C₁₇H₁₁NO₅-2

SMILES:

O=C([O-])c1ccccc1N(C(=O)\C=C/C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H13NO5/c19-15(10-11-16(20)21)18(12-6-2-1-3-7-12)14-9-5-4-8-13(14)17(22)23/h1-11H,(H,20,21)(H,22,23)/p-2/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7307 kcal/mol

Physical Properties
Molecular Weight: 309.277 g/mol	logS: -4.2968	SlogP: 0.0209	Reactive groups: 0

Topological Properties
Globularity: 0.196534	Sterimol/B1: 2.90052	Sterimol/B2: 4.74791	Sterimol/B3: 5.12148
Sterimol/B4: 6.45005	Sterimol/L: 12.9584

Surface and Volume Properties
Accessible surface: 504.541	Positive charged surface: 222.068	Negative charged surface: 282.472	Volume: 279
Hydrophobic surface: 324.797	Hydrophilic surface: 179.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00362504
ASINEX-ZINC04713056