MMsINC Database Search


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MMsINC code: MMs03431127

Type: Ionized
Formula: C₁₃H₁₁O₆-

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)/p-1/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3767 kcal/mol

Physical Properties
Molecular Weight: 263.225 g/mol	logS: -2.38963	SlogP: 0.0289	Reactive groups: 1

Topological Properties
Globularity: 0.03076	Sterimol/B1: 2.52132	Sterimol/B2: 2.55797	Sterimol/B3: 3.76942
Sterimol/B4: 7.40434	Sterimol/L: 14.1702

Surface and Volume Properties
Accessible surface: 477.213	Positive charged surface: 254.794	Negative charged surface: 222.419	Volume: 233.5
Hydrophobic surface: 286.463	Hydrophilic surface: 190.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03431124
PUBCHEM-ZINC05889793