MMsINC Database Search


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

MMsINC code: MMs02232421

Type: Neutral
Formula: C₂₂H₃₀O₂

SMILES:

O(C)c1ccc(cc1)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C22H30O2/c1-21(2,3)18-13-16(14-19(20(18)23)22(4,5)6)12-15-8-10-17(24-7)11-9-15/h8-11,13-14,23H,12H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.733 kcal/mol

Physical Properties
Molecular Weight: 326.48 g/mol	logS: -6.60195	SlogP: 5.58657	Reactive groups: 0

Topological Properties
Globularity: 0.152326	Sterimol/B1: 2.49442	Sterimol/B2: 3.84661	Sterimol/B3: 4.33325
Sterimol/B4: 9.60748	Sterimol/L: 14.8901

Surface and Volume Properties
Accessible surface: 611.422	Positive charged surface: 425.772	Negative charged surface: 185.65	Volume: 354.875
Hydrophobic surface: 487.307	Hydrophilic surface: 124.115

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.