MMsINC Database Search


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MMsINC code: MMs00746020

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O(CCCCOc1ccc(OCC)cc1)c1cccc(C)c1C

InChI:

InChI=1/C20H26O3/c1-4-21-18-10-12-19(13-11-18)22-14-5-6-15-23-20-9-7-8-16(2)17(20)3/h7-13H,4-6,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0726 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -4.6955	SlogP: 4.94014	Reactive groups: 0

Topological Properties
Globularity: 0.00757508	Sterimol/B1: 2.49962	Sterimol/B2: 2.51048	Sterimol/B3: 2.79955
Sterimol/B4: 6.31062	Sterimol/L: 21.907

Surface and Volume Properties
Accessible surface: 656.056	Positive charged surface: 449.953	Negative charged surface: 206.103	Volume: 334.5
Hydrophobic surface: 618.483	Hydrophilic surface: 37.573

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.