MMsINC Database Search


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

MMsINC code: MMs02279405

Type: Neutral
Formula: C₂₂H₂₈O₂

SMILES:

Oc1ccc(cc1)C1(CCC(CC1)C(C)(C)c1ccc(O)cc1)C

InChI:

InChI=1/C22H28O2/c1-21(2,16-4-8-19(23)9-5-16)17-12-14-22(3,15-13-17)18-6-10-20(24)11-7-18/h4-11,17,23-24H,12-15H2,1-3H3/t17-,22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.82 kcal/mol

Physical Properties
Molecular Weight: 324.464 g/mol	logS: -7.172	SlogP: 5.5235	Reactive groups: 0

Topological Properties
Globularity: 0.104432	Sterimol/B1: 2.34474	Sterimol/B2: 3.04032	Sterimol/B3: 5.33054
Sterimol/B4: 6.38629	Sterimol/L: 16.925

Surface and Volume Properties
Accessible surface: 566.978	Positive charged surface: 360.429	Negative charged surface: 206.549	Volume: 340.125
Hydrophobic surface: 418.894	Hydrophilic surface: 148.084

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.