MMsINC Database Search


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MMsINC code: MMs01447733

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O(CC)c1ccccc1COC(=O)c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C19H22O6/c1-5-24-15-9-7-6-8-13(15)12-25-19(20)14-10-17(22-3)18(23-4)11-16(14)21-2/h6-11H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.093 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -4.06324	SlogP: 3.7345	Reactive groups: 0

Topological Properties
Globularity: 0.0102337	Sterimol/B1: 2.37908	Sterimol/B2: 2.38581	Sterimol/B3: 3.35952
Sterimol/B4: 8.84021	Sterimol/L: 18.2155

Surface and Volume Properties
Accessible surface: 639.236	Positive charged surface: 486.036	Negative charged surface: 153.2	Volume: 334.5
Hydrophobic surface: 556.51	Hydrophilic surface: 82.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.