MMsINC Database Search


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MMsINC code: MMs00745708

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

O(CCOCCOc1ccc(cc1OC)C=O)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C22H28O5/c1-16(2)19-7-5-17(3)21(14-19)27-12-10-25-9-11-26-20-8-6-18(15-23)13-22(20)24-4/h5-8,13-16H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.67 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -5.14394	SlogP: 4.41392	Reactive groups: 1

Topological Properties
Globularity: 0.116215	Sterimol/B1: 2.40568	Sterimol/B2: 2.4216	Sterimol/B3: 6.94961
Sterimol/B4: 7.93954	Sterimol/L: 18.9062

Surface and Volume Properties
Accessible surface: 735.106	Positive charged surface: 544.51	Negative charged surface: 190.596	Volume: 378.375
Hydrophobic surface: 616.278	Hydrophilic surface: 118.828

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.