MMsINC Database Search


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

MMsINC code: MMs00606725

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CCC1CCCCC1

InChI:

InChI=1/C17H23NO3/c19-17(9-7-13-4-2-1-3-5-13)18-11-14-6-8-15-16(10-14)21-12-20-15/h6,8,10,13H,1-5,7,9,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.975 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -4.68452	SlogP: 3.6584	Reactive groups: 0

Topological Properties
Globularity: 0.0396001	Sterimol/B1: 2.60906	Sterimol/B2: 2.86497	Sterimol/B3: 4.23399
Sterimol/B4: 5.72826	Sterimol/L: 18.2013

Surface and Volume Properties
Accessible surface: 565.352	Positive charged surface: 420.957	Negative charged surface: 144.395	Volume: 291.125
Hydrophobic surface: 455.598	Hydrophilic surface: 109.754

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.