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MMsINC code: MMs00745974

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O(CCCCOc1ccc(cc1OC)\C=C\C)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9733 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -5.79538	SlogP: 5.58314	Reactive groups: 0

Topological Properties
Globularity: 0.00730749	Sterimol/B1: 2.50435	Sterimol/B2: 2.51372	Sterimol/B3: 2.95919
Sterimol/B4: 8.57123	Sterimol/L: 21.4406

Surface and Volume Properties
Accessible surface: 707.87	Positive charged surface: 495.883	Negative charged surface: 211.986	Volume: 366.375
Hydrophobic surface: 678.535	Hydrophilic surface: 29.335

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.