MMsINC Database Search


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

MMsINC code: MMs02400227

Type: Neutral
Formula: C₁₇H₂₆O₂

SMILES:

O1C(OCC(CC)C1CCC)(CC)c1ccccc1

InChI:

InChI=1/C17H26O2/c1-4-10-16-14(5-2)13-18-17(6-3,19-16)15-11-8-7-9-12-15/h7-9,11-12,14,16H,4-6,10,13H2,1-3H3/t14-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.581 kcal/mol

Physical Properties
Molecular Weight: 262.393 g/mol	logS: -4.34046	SlogP: 4.8026	Reactive groups: 0

Topological Properties
Globularity: 0.17446	Sterimol/B1: 2.16857	Sterimol/B2: 4.14733	Sterimol/B3: 4.15269
Sterimol/B4: 7.78589	Sterimol/L: 13.7967

Surface and Volume Properties
Accessible surface: 512.293	Positive charged surface: 352.786	Negative charged surface: 159.507	Volume: 282.375
Hydrophobic surface: 435.218	Hydrophilic surface: 77.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.