MMsINC Database Search


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

MMsINC code: MMs00845423

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C)c1ccc(cc1)CCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.364 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.97694	SlogP: 3.48894	Reactive groups: 0

Topological Properties
Globularity: 0.0190185	Sterimol/B1: 2.34836	Sterimol/B2: 2.50234	Sterimol/B3: 2.94529
Sterimol/B4: 4.89551	Sterimol/L: 18.2536

Surface and Volume Properties
Accessible surface: 513.607	Positive charged surface: 357.554	Negative charged surface: 156.053	Volume: 255.875
Hydrophobic surface: 493.001	Hydrophilic surface: 20.606

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.