MMsINC Database Search


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

MMsINC code: MMs02327967

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

Oc1ccc(cc1)C1CC2C(=CC(=O)CC2)CC1

InChI:

InChI=1/C16H18O2/c17-15-6-3-11(4-7-15)12-1-2-14-10-16(18)8-5-13(14)9-12/h3-4,6-7,10,12-13,17H,1-2,5,8-9H2/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2591 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.76984	SlogP: 3.5652	Reactive groups: 1

Topological Properties
Globularity: 0.220623	Sterimol/B1: 3.25326	Sterimol/B2: 3.39906	Sterimol/B3: 4.05853
Sterimol/B4: 5.29733	Sterimol/L: 13.2267

Surface and Volume Properties
Accessible surface: 448.514	Positive charged surface: 284.813	Negative charged surface: 163.701	Volume: 242.625
Hydrophobic surface: 348.448	Hydrophilic surface: 100.066

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.