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MMsINC code: MMs00745804

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O(CCCCOc1cc(cc(c1)C)C)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C22H28O3/c1-5-8-19-9-10-21(22(16-19)23-4)25-12-7-6-11-24-20-14-17(2)13-18(3)15-20/h5,8-10,13-16H,6-7,11-12H2,1-4H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6252 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.10883	SlogP: 5.58314	Reactive groups: 0

Topological Properties
Globularity: 0.00675067	Sterimol/B1: 2.37529	Sterimol/B2: 2.51377	Sterimol/B3: 2.57342
Sterimol/B4: 8.59655	Sterimol/L: 22.015

Surface and Volume Properties
Accessible surface: 715.971	Positive charged surface: 495.51	Negative charged surface: 220.461	Volume: 368.5
Hydrophobic surface: 680.649	Hydrophilic surface: 35.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.