MMsINC Database Search


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

MMsINC code: MMs02432065

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O1CC(Cc2c1c(C)c(C)c(O)c2C)CO

InChI:

InChI=1/C13H18O3/c1-7-8(2)13-11(9(3)12(7)15)4-10(5-14)6-16-13/h10,14-15H,4-6H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9897 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -1.61238	SlogP: 1.86083	Reactive groups: 0

Topological Properties
Globularity: 0.0494084	Sterimol/B1: 2.92244	Sterimol/B2: 2.93993	Sterimol/B3: 4.11569
Sterimol/B4: 5.59358	Sterimol/L: 13.0812

Surface and Volume Properties
Accessible surface: 432.919	Positive charged surface: 324.383	Negative charged surface: 108.535	Volume: 223
Hydrophobic surface: 346.254	Hydrophilic surface: 86.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.