MMsINC Database Search


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

MMsINC code: MMs02521107

Type: Ionized
Formula: C₁₅H₈O₆-2

SMILES:

Oc1ccc(cc1)C(=O)c1cc(C(=O)[O-])c(cc1)C(=O)[O-]

InChI:

InChI=1/C15H10O6/c16-10-4-1-8(2-5-10)13(17)9-3-6-11(14(18)19)12(7-9)15(20)21/h1-7,16H,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0637 kcal/mol

Physical Properties
Molecular Weight: 284.223 g/mol	logS: -3.55544	SlogP: -0.6498	Reactive groups: 0

Topological Properties
Globularity: 0.0692213	Sterimol/B1: 2.9525	Sterimol/B2: 3.39501	Sterimol/B3: 3.83286
Sterimol/B4: 6.07546	Sterimol/L: 14.6227

Surface and Volume Properties
Accessible surface: 471.772	Positive charged surface: 183.852	Negative charged surface: 287.92	Volume: 241.375
Hydrophobic surface: 230.527	Hydrophilic surface: 241.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02521106
NIH-ZINC00284514