MMsINC Database Search


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MMsINC code: MMs02300012

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O1CC(Cc2ccc(O)cc2)C(=O)c2c1c(OC)c(OC)cc2OC

InChI:

InChI=1/C19H20O6/c1-22-14-9-15(23-2)18(24-3)19-16(14)17(21)12(10-25-19)8-11-4-6-13(20)7-5-11/h4-7,9,12,20H,8,10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.125 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.26405	SlogP: 2.85197	Reactive groups: 0

Topological Properties
Globularity: 0.0763025	Sterimol/B1: 2.21248	Sterimol/B2: 2.42556	Sterimol/B3: 4.2005
Sterimol/B4: 8.6808	Sterimol/L: 15.3143

Surface and Volume Properties
Accessible surface: 582.948	Positive charged surface: 451.287	Negative charged surface: 131.66	Volume: 320.625
Hydrophobic surface: 485.209	Hydrophilic surface: 97.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.