MMsINC Database Search


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

MMsINC code: MMs03171517

Type: Neutral
Formula: C₂₂H₂₈O₂

SMILES:

O(C(=O)C(CC)(C)c1ccccc1)CC(CC)(C)c1ccccc1

InChI:

InChI=1/C22H28O2/c1-5-21(3,18-13-9-7-10-14-18)17-24-20(23)22(4,6-2)19-15-11-8-12-16-19/h7-16H,5-6,17H2,1-4H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.369 kcal/mol

Physical Properties
Molecular Weight: 324.464 g/mol	logS: -5.49497	SlogP: 5.2654	Reactive groups: 0

Topological Properties
Globularity: 0.10214	Sterimol/B1: 2.76097	Sterimol/B2: 3.63526	Sterimol/B3: 3.93629
Sterimol/B4: 7.29642	Sterimol/L: 16.4361

Surface and Volume Properties
Accessible surface: 590.412	Positive charged surface: 358.223	Negative charged surface: 232.189	Volume: 346.5
Hydrophobic surface: 507.235	Hydrophilic surface: 83.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.