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MMsINC code: MMs03265781

Type: Tautomer
Formula: C₁₂H₁₂O₅

SMILES:

Oc1ccccc1C(=O)\C=C(\O)/C(OCC)=O

InChI:

InChI=1/C12H12O5/c1-2-17-12(16)11(15)7-10(14)8-5-3-4-6-9(8)13/h3-7,13,15H,2H2,1H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3103 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.24312	SlogP: 1.5799	Reactive groups: 1

Topological Properties
Globularity: 0.0385165	Sterimol/B1: 2.1473	Sterimol/B2: 2.8951	Sterimol/B3: 4.3483
Sterimol/B4: 6.60506	Sterimol/L: 13.8135

Surface and Volume Properties
Accessible surface: 458.447	Positive charged surface: 273.766	Negative charged surface: 184.681	Volume: 215.625
Hydrophobic surface: 292.443	Hydrophilic surface: 166.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03265779
PUBCHEM-ZINC05424213