MMsINC Database Search


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MMsINC code: MMs00761379

Type: Neutral
Formula: C₂₂H₁₆O₆

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCC(OCc1ccccc1)=O)c2

InChI:

InChI=1/C22H16O6/c23-17-10-15(26-13-20(24)27-12-14-6-2-1-3-7-14)11-19-21(17)22(25)16-8-4-5-9-18(16)28-19/h1-11,23H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.429 kcal/mol

Physical Properties
Molecular Weight: 376.364 g/mol	logS: -5.87114	SlogP: 4.1175	Reactive groups: 1

Topological Properties
Globularity: 0.021342	Sterimol/B1: 3.59216	Sterimol/B2: 3.77521	Sterimol/B3: 3.83395
Sterimol/B4: 5.19384	Sterimol/L: 21.6542

Surface and Volume Properties
Accessible surface: 659.319	Positive charged surface: 378.754	Negative charged surface: 280.564	Volume: 339.625
Hydrophobic surface: 528.034	Hydrophilic surface: 131.285

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

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Ions/Tautomers related molecules: no related molecules available.