MMsINC Database Search


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MMsINC code: MMs01821550

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O(CCOc1ccccc1O)c1ccccc1OCCOc1ccccc1O

InChI:

InChI=1/C22H22O6/c23-17-7-1-3-9-19(17)25-13-15-27-21-11-5-6-12-22(21)28-16-14-26-20-10-4-2-8-18(20)24/h1-12,23-24H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.278 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -4.45118	SlogP: 4.0134	Reactive groups: 0

Topological Properties
Globularity: 0.151193	Sterimol/B1: 2.49564	Sterimol/B2: 4.0972	Sterimol/B3: 4.71579
Sterimol/B4: 11.8676	Sterimol/L: 13.6174

Surface and Volume Properties
Accessible surface: 715.035	Positive charged surface: 461.683	Negative charged surface: 253.352	Volume: 361.5
Hydrophobic surface: 601.414	Hydrophilic surface: 113.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.