MMsINC Database Search


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MMsINC code: MMs00778204

Type: Neutral
Formula: C₂₂H₂₆O₆

SMILES:

O(CCOCCOc1ccc(cc1)C(OC)=O)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C22H26O6/c1-4-5-17-6-11-20(21(16-17)24-2)28-15-13-26-12-14-27-19-9-7-18(8-10-19)22(23)25-3/h4,6-11,16H,1,5,12-15H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.608 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -5.32634	SlogP: 3.68467	Reactive groups: 0

Topological Properties
Globularity: 0.0770618	Sterimol/B1: 2.40744	Sterimol/B2: 3.74109	Sterimol/B3: 7.24672
Sterimol/B4: 7.39538	Sterimol/L: 22.595

Surface and Volume Properties
Accessible surface: 753.409	Positive charged surface: 560.51	Negative charged surface: 192.899	Volume: 385.75
Hydrophobic surface: 643.299	Hydrophilic surface: 110.11

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.