MMsINC Database Search


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MMsINC code: MMs00017294

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O1CCOc2cc(O)ccc2OCCOc2c(OCC1)cccc2

InChI:

InChI=1/C18H20O6/c19-14-5-6-17-18(13-14)24-10-8-20-7-9-21-15-3-1-2-4-16(15)22-11-12-23-17/h1-6,13,19H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.615 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -3.31027	SlogP: 2.6378	Reactive groups: 0

Topological Properties
Globularity: 0.0269502	Sterimol/B1: 2.84301	Sterimol/B2: 2.98367	Sterimol/B3: 4.27607
Sterimol/B4: 6.1288	Sterimol/L: 16.6391

Surface and Volume Properties
Accessible surface: 559.999	Positive charged surface: 398.011	Negative charged surface: 161.988	Volume: 311.5
Hydrophobic surface: 483.59	Hydrophilic surface: 76.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.