MMsINC Database Search


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

MMsINC code: MMs02254974

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

OC1(CCCC2=CC(=O)CCC12C)C=C

InChI:

InChI=1/C13H18O2/c1-3-13(15)7-4-5-10-9-11(14)6-8-12(10,13)2/h3,9,15H,1,4-8H2,2H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6008 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -1.66952	SlogP: 2.383	Reactive groups: 1

Topological Properties
Globularity: 0.36325	Sterimol/B1: 1.969	Sterimol/B2: 4.03448	Sterimol/B3: 5.10695
Sterimol/B4: 5.29981	Sterimol/L: 10.2962

Surface and Volume Properties
Accessible surface: 388.22	Positive charged surface: 249.819	Negative charged surface: 138.401	Volume: 213.5
Hydrophobic surface: 269.542	Hydrophilic surface: 118.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.