MMsINC Database Search


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MMsINC code: MMs00021266

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

O(CCO)c1ccc(cc1)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.245 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -5.31318	SlogP: 3.7715	Reactive groups: 0

Topological Properties
Globularity: 0.0741743	Sterimol/B1: 1.969	Sterimol/B2: 3.77349	Sterimol/B3: 4.84717
Sterimol/B4: 5.24698	Sterimol/L: 15.8442

Surface and Volume Properties
Accessible surface: 502.224	Positive charged surface: 351.19	Negative charged surface: 151.034	Volume: 271.125
Hydrophobic surface: 370.691	Hydrophilic surface: 131.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.