MMsINC Database Search


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

MMsINC code: MMs01532567

Type: Neutral
Formula: C₁₇H₃₂NO₂+

SMILES:

O(CC1CCC(CC1C)C)C(=O)C[N+]1(CCCCC1)C

InChI:

InChI=1/C17H32NO2/c1-14-7-8-16(15(2)11-14)13-20-17(19)12-18(3)9-5-4-6-10-18/h14-16H,4-13H2,1-3H3/q+1/t14-,15+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.283 kcal/mol

Physical Properties
Molecular Weight: 282.448 g/mol	logS: -3.72518	SlogP: 3.2324	Reactive groups: 1

Topological Properties
Globularity: 0.0813272	Sterimol/B1: 2.56006	Sterimol/B2: 3.35772	Sterimol/B3: 5.23178
Sterimol/B4: 5.52199	Sterimol/L: 15.4738

Surface and Volume Properties
Accessible surface: 546.459	Positive charged surface: 451.546	Negative charged surface: 94.9127	Volume: 306.625
Hydrophobic surface: 462.457	Hydrophilic surface: 84.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.