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MMsINC code: MMs03203528

Type: Tautomer
Formula: C₂₂H₂₂O₅

SMILES:

O(C)c1cc(ccc1O)C\C=C\C(=O)\C=C(/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/h2-3,6-15,23-24,26H,4-5H2,1H3/b6-2+,7-3+,19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0779 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -4.72555	SlogP: 4.01494	Reactive groups: 1

Topological Properties
Globularity: 0.0370529	Sterimol/B1: 2.17102	Sterimol/B2: 3.39401	Sterimol/B3: 4.23345
Sterimol/B4: 7.11532	Sterimol/L: 22.1761

Surface and Volume Properties
Accessible surface: 697.355	Positive charged surface: 454.571	Negative charged surface: 242.785	Volume: 361.25
Hydrophobic surface: 508.114	Hydrophilic surface: 189.241

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs03203527
PUBCHEM-ZINC05115725