MMsINC Database Search


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

MMsINC code: MMs00081755

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O1CCC(CC1)(C(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C17H23NO2/c19-16(18-11-5-2-6-12-18)17(9-13-20-14-10-17)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1058 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -2.68478	SlogP: 2.7473	Reactive groups: 0

Topological Properties
Globularity: 0.339097	Sterimol/B1: 2.40279	Sterimol/B2: 3.61264	Sterimol/B3: 4.02648
Sterimol/B4: 8.41976	Sterimol/L: 11.2635

Surface and Volume Properties
Accessible surface: 475.579	Positive charged surface: 349.956	Negative charged surface: 125.623	Volume: 276.75
Hydrophobic surface: 448.935	Hydrophilic surface: 26.644

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.