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MMsINC code: MMs02267380

Type: Ionized
Formula: C₁₃H₁₀O₆-2

SMILES:

O1c2cc(ccc2OC1)\C=C(/C(C(=O)[O-])C)\C(=O)[O-]

InChI:

InChI=1/C13H12O6/c1-7(12(14)15)9(13(16)17)4-8-2-3-10-11(5-8)19-6-18-10/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)/p-2/b9-4-/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8345 kcal/mol

Physical Properties
Molecular Weight: 262.217 g/mol	logS: -2.42522	SlogP: -1.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0659687	Sterimol/B1: 2.53559	Sterimol/B2: 2.88069	Sterimol/B3: 4.41913
Sterimol/B4: 5.47363	Sterimol/L: 13.8223

Surface and Volume Properties
Accessible surface: 451.64	Positive charged surface: 240.668	Negative charged surface: 210.972	Volume: 224.5
Hydrophobic surface: 244.443	Hydrophilic surface: 207.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02267379
NCID-ZINC01618669