MMsINC Database Search


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

MMsINC code: MMs03247020

Type: Neutral
Formula: C₁₃H₂₂O₂

SMILES:

OC(CCCC=1CC(CCC=1)C=O)(C)C

InChI:

InChI=1/C13H22O2/c1-13(2,15)8-4-7-11-5-3-6-12(9-11)10-14/h5,10,12,15H,3-4,6-9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6917 kcal/mol

Physical Properties
Molecular Weight: 210.317 g/mol	logS: -1.37367	SlogP: 2.853	Reactive groups: 1

Topological Properties
Globularity: 0.10423	Sterimol/B1: 3.15921	Sterimol/B2: 4.05021	Sterimol/B3: 4.222
Sterimol/B4: 4.33946	Sterimol/L: 13.5321

Surface and Volume Properties
Accessible surface: 462.768	Positive charged surface: 333.699	Negative charged surface: 129.069	Volume: 231.25
Hydrophobic surface: 318.668	Hydrophilic surface: 144.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.