MMsINC Database Search


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

MMsINC code: MMs00745519

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O(CCCOc1ccc(OC)cc1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H26O3/c1-4-16(2)17-6-8-19(9-7-17)22-14-5-15-23-20-12-10-18(21-3)11-13-20/h6-13,16H,4-5,14-15H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0968 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -5.55171	SlogP: 5.0566	Reactive groups: 0

Topological Properties
Globularity: 0.0196471	Sterimol/B1: 2.41371	Sterimol/B2: 2.91606	Sterimol/B3: 4.82319
Sterimol/B4: 6.54334	Sterimol/L: 20.8164

Surface and Volume Properties
Accessible surface: 644.783	Positive charged surface: 451.832	Negative charged surface: 192.951	Volume: 334.375
Hydrophobic surface: 578.494	Hydrophilic surface: 66.289

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.