MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02883216

Type: Neutral
Formula: C₂₂H₃₈O

SMILES:

OC(CC(C)(C)C)c1ccc(cc1CC(C)(C)C)CC(C)(C)C

InChI:

InChI=1/C22H38O/c1-20(2,3)13-16-10-11-18(19(23)15-22(7,8)9)17(12-16)14-21(4,5)6/h10-12,19,23H,13-15H2,1-9H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.469 kcal/mol

Physical Properties
Molecular Weight: 318.545 g/mol	logS: -8.30014	SlogP: 6.42884	Reactive groups: 0

Topological Properties
Globularity: 0.101857	Sterimol/B1: 3.54607	Sterimol/B2: 3.99677	Sterimol/B3: 5.27213
Sterimol/B4: 5.28369	Sterimol/L: 15.8394

Surface and Volume Properties
Accessible surface: 579.006	Positive charged surface: 399.072	Negative charged surface: 179.934	Volume: 370.125
Hydrophobic surface: 429.76	Hydrophilic surface: 149.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.