MMsINC Database Search


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MMsINC code: MMs03431129

Type: Ionized
Formula: C₁₃H₁₁O₆-

SMILES:

O(C)c1ccccc1/C(/O)=C/C(/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/h2-7,14-15H,1H3,(H,17,18)/p-1/b8-7-,10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1634 kcal/mol

Physical Properties
Molecular Weight: 263.225 g/mol	logS: -2.35626	SlogP: 0.355	Reactive groups: 1

Topological Properties
Globularity: 0.0413838	Sterimol/B1: 2.46215	Sterimol/B2: 2.64722	Sterimol/B3: 3.20027
Sterimol/B4: 7.2977	Sterimol/L: 15.371

Surface and Volume Properties
Accessible surface: 475.704	Positive charged surface: 258.2	Negative charged surface: 217.504	Volume: 230.5
Hydrophobic surface: 287.603	Hydrophilic surface: 188.101

Pharmacophoric Properties
Hydrogen bond donors: 3	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