MMsINC Database Search


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MMsINC code: MMs01484046

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O(CC)c1ccc(cc1COC(=O)c1ccc(OC)cc1OC)C(=O)C

InChI:

InChI=1/C20H22O6/c1-5-25-18-9-6-14(13(2)21)10-15(18)12-26-20(22)17-8-7-16(23-3)11-19(17)24-4/h6-11H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.297 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -4.32513	SlogP: 3.9285	Reactive groups: 0

Topological Properties
Globularity: 0.0105648	Sterimol/B1: 2.39662	Sterimol/B2: 2.41789	Sterimol/B3: 2.47924
Sterimol/B4: 10.5181	Sterimol/L: 16.8652

Surface and Volume Properties
Accessible surface: 652.068	Positive charged surface: 455.197	Negative charged surface: 196.87	Volume: 347.125
Hydrophobic surface: 537.959	Hydrophilic surface: 114.109

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.