MMsINC Database Search


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

MMsINC code: MMs01243894

Type: Ionized
Formula: C₁₃H₁₁O₈-

SMILES:

O(C(=O)C)c1c(OC(=O)C)cc(cc1OC(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5101 kcal/mol

Physical Properties
Molecular Weight: 295.223 g/mol	logS: -2.67529	SlogP: -0.174	Reactive groups: 0

Topological Properties
Globularity: 0.171243	Sterimol/B1: 2.92483	Sterimol/B2: 4.4734	Sterimol/B3: 5.10851
Sterimol/B4: 7.72766	Sterimol/L: 12.7956

Surface and Volume Properties
Accessible surface: 504.936	Positive charged surface: 236.326	Negative charged surface: 268.61	Volume: 249
Hydrophobic surface: 300.109	Hydrophilic surface: 204.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01243893
ENAMINE-ZINC01747861