MMsINC Database Search


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MMsINC code: MMs02398074

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O1C(OCC(CC)C1CCC)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H26O2/c1-4-8-19-15(5-2)14-21-20(3,22-19)18-12-11-16-9-6-7-10-17(16)13-18/h6-7,9-13,15,19H,4-5,8,14H2,1-3H3/t15-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6451 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.01657	SlogP: 5.5657	Reactive groups: 0

Topological Properties
Globularity: 0.0699082	Sterimol/B1: 2.43855	Sterimol/B2: 3.0252	Sterimol/B3: 4.46039
Sterimol/B4: 8.82305	Sterimol/L: 15.5887

Surface and Volume Properties
Accessible surface: 565.77	Positive charged surface: 364.847	Negative charged surface: 190.542	Volume: 320.25
Hydrophobic surface: 500.054	Hydrophilic surface: 65.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.