MMsINC Database Search


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

MMsINC code: MMs00629170

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C)c1cccc(OC)c1C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H23NO3/c1-20-14-9-6-10-15(21-2)16(14)17(19)18-12-11-13-7-4-3-5-8-13/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9099 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.59912	SlogP: 3.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0357008	Sterimol/B1: 2.35185	Sterimol/B2: 3.11542	Sterimol/B3: 3.65095
Sterimol/B4: 9.52148	Sterimol/L: 16.5467

Surface and Volume Properties
Accessible surface: 581.056	Positive charged surface: 448.145	Negative charged surface: 132.911	Volume: 295.75
Hydrophobic surface: 518.28	Hydrophilic surface: 62.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.