MMsINC Database Search


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

MMsINC code: MMs03147771

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

O1CC(COC1(c1ccccc1)c1ccccc1)(CC)C

InChI:

InChI=1/C19H22O2/c1-3-18(2)14-20-19(21-15-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,3,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7685 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -4.73695	SlogP: 4.6623	Reactive groups: 0

Topological Properties
Globularity: 0.230895	Sterimol/B1: 3.08789	Sterimol/B2: 3.58457	Sterimol/B3: 4.64265
Sterimol/B4: 7.18992	Sterimol/L: 13.9756

Surface and Volume Properties
Accessible surface: 515.844	Positive charged surface: 323.647	Negative charged surface: 192.196	Volume: 296.125
Hydrophobic surface: 473.979	Hydrophilic surface: 41.865

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.