MMsINC Database Search


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

MMsINC code: MMs01875917

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O1c2c(ccc(OCCCCCC)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C17H22O3/c1-4-5-6-7-10-19-14-8-9-15-12(2)13(3)17(18)20-16(15)11-14/h8-9,11H,4-7,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3932 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -5.24337	SlogP: 4.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0118573	Sterimol/B1: 2.37702	Sterimol/B2: 2.51317	Sterimol/B3: 3.92051
Sterimol/B4: 4.51069	Sterimol/L: 19.3637

Surface and Volume Properties
Accessible surface: 560.493	Positive charged surface: 374.798	Negative charged surface: 185.695	Volume: 285
Hydrophobic surface: 471.648	Hydrophilic surface: 88.845

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.