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MMsINC code: MMs01329861

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)c1ccc(cc1OCC)\C=C\C(O)=O

InChI:

InChI=1/C22H26O4/c1-5-25-20-14-16(9-13-21(23)24)8-12-19(20)26-15-17-6-10-18(11-7-17)22(2,3)4/h6-14H,5,15H2,1-4H3,(H,23,24)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.856 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -6.07555	SlogP: 5.326	Reactive groups: 0

Topological Properties
Globularity: 0.0378385	Sterimol/B1: 2.36478	Sterimol/B2: 3.61726	Sterimol/B3: 3.61891
Sterimol/B4: 9.32144	Sterimol/L: 20.1785

Surface and Volume Properties
Accessible surface: 681.667	Positive charged surface: 422.175	Negative charged surface: 259.491	Volume: 362.375
Hydrophobic surface: 490.83	Hydrophilic surface: 190.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01329862
ENAMINE-ZINC03249585