MMsINC Database Search


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

MMsINC code: MMs00866544

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

Oc1ccc(cc1)C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C18H20O/c19-17-11-9-16(10-12-17)18(13-5-2-6-14-18)15-7-3-1-4-8-15/h1,3-4,7-12,19H,2,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7293 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -5.61337	SlogP: 4.6424	Reactive groups: 0

Topological Properties
Globularity: 0.282265	Sterimol/B1: 2.43573	Sterimol/B2: 3.46218	Sterimol/B3: 4.21029
Sterimol/B4: 7.98135	Sterimol/L: 12.2504

Surface and Volume Properties
Accessible surface: 471.394	Positive charged surface: 304.368	Negative charged surface: 167.026	Volume: 264.625
Hydrophobic surface: 420.952	Hydrophilic surface: 50.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.