MMsINC Database Search


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MMsINC code: MMs02302631

Type: Neutral
Formula: C₂₀H₂₆O₂

SMILES:

O(C)c1ccc(cc1)C(C(CC)c1ccc(OC)cc1)CC

InChI:

InChI=1/C20H26O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14,19-20H,5-6H2,1-4H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9232 kcal/mol

Physical Properties
Molecular Weight: 298.426 g/mol	logS: -6.03782	SlogP: 5.3912	Reactive groups: 0

Topological Properties
Globularity: 0.245968	Sterimol/B1: 2.37535	Sterimol/B2: 2.39252	Sterimol/B3: 5.80705
Sterimol/B4: 8.48436	Sterimol/L: 13.3613

Surface and Volume Properties
Accessible surface: 566.06	Positive charged surface: 431.926	Negative charged surface: 134.134	Volume: 327.125
Hydrophobic surface: 504.04	Hydrophilic surface: 62.02

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

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.