MMsINC Database Search


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

MMsINC code: MMs00807660

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O1CCCC1CNC(=O)c1cc(OCC=C)ccc1

InChI:

InChI=1/C15H19NO3/c1-2-8-18-13-6-3-5-12(10-13)15(17)16-11-14-7-4-9-19-14/h2-3,5-6,10,14H,1,4,7-9,11H2,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1614 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.77264	SlogP: 2.1602	Reactive groups: 0

Topological Properties
Globularity: 0.0224735	Sterimol/B1: 2.77098	Sterimol/B2: 3.24928	Sterimol/B3: 3.46603
Sterimol/B4: 5.12155	Sterimol/L: 18.9352

Surface and Volume Properties
Accessible surface: 539.146	Positive charged surface: 359.317	Negative charged surface: 179.829	Volume: 263.75
Hydrophobic surface: 419.536	Hydrophilic surface: 119.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.