MMsINC Database Search


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MMsINC code: MMs00674065

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1c2c(ccc(OCC(OC(C)C)=O)c2C)C(=CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H22O6/c1-13(2)27-21(24)12-26-19-10-9-17-18(11-20(23)28-22(17)14(19)3)15-5-7-16(25-4)8-6-15/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.607 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -5.87231	SlogP: 3.50201	Reactive groups: 1

Topological Properties
Globularity: 0.036188	Sterimol/B1: 2.78258	Sterimol/B2: 3.12323	Sterimol/B3: 4.28852
Sterimol/B4: 9.8313	Sterimol/L: 18.4503

Surface and Volume Properties
Accessible surface: 680.255	Positive charged surface: 447.237	Negative charged surface: 233.018	Volume: 364.625
Hydrophobic surface: 529.793	Hydrophilic surface: 150.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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.