MMsINC Database Search


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

MMsINC code: MMs02402391

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(CC)c1ccc(cc1)\C=C/c1ccc(OCC)cc1

InChI:

InChI=1/C18H20O2/c1-3-19-17-11-7-15(8-12-17)5-6-16-9-13-18(14-10-16)20-4-2/h5-14H,3-4H2,1-2H3/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6622 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.01424	SlogP: 4.6544	Reactive groups: 0

Topological Properties
Globularity: 0.127854	Sterimol/B1: 2.25253	Sterimol/B2: 2.89796	Sterimol/B3: 3.8509
Sterimol/B4: 9.48694	Sterimol/L: 13.0536

Surface and Volume Properties
Accessible surface: 545.56	Positive charged surface: 358.31	Negative charged surface: 187.25	Volume: 284.625
Hydrophobic surface: 480.714	Hydrophilic surface: 64.846

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.