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MMsINC code: MMs03203527

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O(C)c1cc(ccc1O)C\C=C\C(=O)CC(=O)\C=C\Cc1ccc(O)cc1

InChI:

InChI=1/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-14,23,26H,4-5,15H2,1H3/b6-2+,7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -4.75892	SlogP: 3.53224	Reactive groups: 1

Topological Properties
Globularity: 0.0392053	Sterimol/B1: 2.26568	Sterimol/B2: 3.74731	Sterimol/B3: 4.12088
Sterimol/B4: 7.08056	Sterimol/L: 22.0888

Surface and Volume Properties
Accessible surface: 699.805	Positive charged surface: 465.298	Negative charged surface: 234.507	Volume: 360
Hydrophobic surface: 512.963	Hydrophilic surface: 186.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03203529
PUBCHEM-ZINC05115725