MMsINC Database Search


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

MMsINC code: MMs02318947

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O1C(OC(C)C1C)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H18O2/c1-11-12(2)18-16(3,17-11)15-9-8-13-6-4-5-7-14(13)10-15/h4-12H,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6851 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.70803	SlogP: 4.1478	Reactive groups: 0

Topological Properties
Globularity: 0.0932313	Sterimol/B1: 2.46769	Sterimol/B2: 3.34407	Sterimol/B3: 4.30322
Sterimol/B4: 6.10871	Sterimol/L: 14.1805

Surface and Volume Properties
Accessible surface: 478.14	Positive charged surface: 290.269	Negative charged surface: 177.103	Volume: 251.125
Hydrophobic surface: 406.995	Hydrophilic surface: 71.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.