MMsINC Database Search


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

MMsINC code: MMs03431125

Type: Tautomer
Formula: C₁₃H₁₂O₆

SMILES:

O(C)c1ccccc1C(=O)CC(=O)\C=C(/O)\C(O)=O

InChI:

InChI=1/C13H12O6/c1-19-12-5-3-2-4-9(12)10(15)6-8(14)7-11(16)13(17)18/h2-5,7,16H,6H2,1H3,(H,17,18)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1991 kcal/mol

Physical Properties
Molecular Weight: 264.233 g/mol	logS: -2.12918	SlogP: 1.3636	Reactive groups: 1

Topological Properties
Globularity: 0.0066241	Sterimol/B1: 2.37482	Sterimol/B2: 2.37678	Sterimol/B3: 2.54963
Sterimol/B4: 7.43502	Sterimol/L: 15.7815

Surface and Volume Properties
Accessible surface: 489.85	Positive charged surface: 315.752	Negative charged surface: 174.099	Volume: 232
Hydrophobic surface: 299.02	Hydrophilic surface: 190.83

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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:

MMs03431124
PUBCHEM-ZINC05889793