MMsINC Database Search


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

MMsINC code: MMs02222325

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

Oc1ccc(cc1)\C=C\C(=O)CCCCCC

InChI:

InChI=1/C15H20O2/c1-2-3-4-5-6-14(16)10-7-13-8-11-15(17)12-9-13/h7-12,17H,2-6H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4631 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -4.10367	SlogP: 3.9449	Reactive groups: 1

Topological Properties
Globularity: 0.0114925	Sterimol/B1: 2.39131	Sterimol/B2: 2.45654	Sterimol/B3: 3.79564
Sterimol/B4: 4.05153	Sterimol/L: 19.1673

Surface and Volume Properties
Accessible surface: 517.64	Positive charged surface: 342.263	Negative charged surface: 175.377	Volume: 254.25
Hydrophobic surface: 412.372	Hydrophilic surface: 105.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.