MMsINC Database Search


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MMsINC code: MMs01706128

Type: Neutral
Formula: C₂₀H₂₀O₆

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCc1cc(OC)ccc1OC)=O

InChI:

InChI=1/C20H20O6/c1-22-15-5-7-18(24-3)14(8-15)12-26-20(21)9-13-11-25-19-10-16(23-2)4-6-17(13)19/h4-8,10-11H,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7408 kcal/mol

Physical Properties
Molecular Weight: 356.374 g/mol	logS: -5.19245	SlogP: 4.01087	Reactive groups: 1

Topological Properties
Globularity: 0.0870592	Sterimol/B1: 2.5114	Sterimol/B2: 2.74054	Sterimol/B3: 6.40025
Sterimol/B4: 8.57973	Sterimol/L: 18.3967

Surface and Volume Properties
Accessible surface: 645.853	Positive charged surface: 465.277	Negative charged surface: 176.951	Volume: 337
Hydrophobic surface: 576.388	Hydrophilic surface: 69.465

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.