MMsINC Database Search


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MMsINC code: MMs03265780

Type: Tautomer
Formula: C₁₂H₁₂O₅

SMILES:

Oc1ccccc1C(=O)CC(=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/h3-6,13H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5546 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.27649	SlogP: 1.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0110505	Sterimol/B1: 2.40744	Sterimol/B2: 2.44995	Sterimol/B3: 3.79134
Sterimol/B4: 4.58499	Sterimol/L: 16.2485

Surface and Volume Properties
Accessible surface: 460.338	Positive charged surface: 284.511	Negative charged surface: 175.827	Volume: 216.625
Hydrophobic surface: 291.07	Hydrophilic surface: 169.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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