MMsINC Database Search


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MMsINC code: MMs00746416

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O(CCCOc1ccc(cc1OC)C=O)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C21H26O4/c1-15(2)18-8-6-16(3)20(13-18)25-11-5-10-24-19-9-7-17(14-22)12-21(19)23-4/h6-9,12-15H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2357 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -5.20307	SlogP: 4.78742	Reactive groups: 1

Topological Properties
Globularity: 0.0205821	Sterimol/B1: 2.03443	Sterimol/B2: 3.61616	Sterimol/B3: 3.6314
Sterimol/B4: 9.30705	Sterimol/L: 18.1257

Surface and Volume Properties
Accessible surface: 676.159	Positive charged surface: 482.371	Negative charged surface: 193.788	Volume: 356.75
Hydrophobic surface: 557.95	Hydrophilic surface: 118.209

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.