MMsINC Database Search


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

MMsINC code: MMs02159140

Type: Neutral
Formula: C₂₂H₂₈O₂

SMILES:

Oc1c(cc(cc1C)C1(CCCCC1)c1cc(C)c(O)c(c1)C)C

InChI:

InChI=1/C22H28O2/c1-14-10-18(11-15(2)20(14)23)22(8-6-5-7-9-22)19-12-16(3)21(24)17(4)13-19/h10-13,23-24H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.984 kcal/mol

Physical Properties
Molecular Weight: 324.464 g/mol	logS: -5.8933	SlogP: 5.58168	Reactive groups: 0

Topological Properties
Globularity: 0.337804	Sterimol/B1: 2.70808	Sterimol/B2: 3.30788	Sterimol/B3: 6.92871
Sterimol/B4: 7.33348	Sterimol/L: 13.4533

Surface and Volume Properties
Accessible surface: 589.114	Positive charged surface: 413.426	Negative charged surface: 175.688	Volume: 340.625
Hydrophobic surface: 516.357	Hydrophilic surface: 72.757

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.