MMsINC Database Search


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

MMsINC code: MMs02675326

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(CC)c1ccccc1-c1ccccc1OCC

InChI:

InChI=1/C16H18O2/c1-3-17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18-4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9983 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.56644	SlogP: 4.151	Reactive groups: 0

Topological Properties
Globularity: 0.448916	Sterimol/B1: 2.25394	Sterimol/B2: 2.38857	Sterimol/B3: 6.83599
Sterimol/B4: 7.34712	Sterimol/L: 11.647

Surface and Volume Properties
Accessible surface: 490.755	Positive charged surface: 317.067	Negative charged surface: 171.828	Volume: 256.375
Hydrophobic surface: 443.495	Hydrophilic surface: 47.26

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

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.