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MMsINC code: MMs00747223

Type: Neutral
Formula: C₂₂H₂₆O₅

SMILES:

O(CCCCOc1ccc(cc1)C(OC)=O)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C22H26O5/c1-4-7-17-8-13-20(21(16-17)24-2)27-15-6-5-14-26-19-11-9-18(10-12-19)22(23)25-3/h4,8-13,16H,1,5-7,14-15H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.06 kcal/mol

Physical Properties
Molecular Weight: 370.445 g/mol	logS: -5.58724	SlogP: 4.44827	Reactive groups: 0

Topological Properties
Globularity: 0.0114991	Sterimol/B1: 2.47953	Sterimol/B2: 2.66598	Sterimol/B3: 3.67033
Sterimol/B4: 8.33692	Sterimol/L: 23.604

Surface and Volume Properties
Accessible surface: 730.515	Positive charged surface: 522.717	Negative charged surface: 207.799	Volume: 374.875
Hydrophobic surface: 622.216	Hydrophilic surface: 108.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.