MMsINC Database Search


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MMsINC code: MMs01532566

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0844 kcal/mol

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

Topological Properties
Globularity: 0.059987	Sterimol/B1: 3.07239	Sterimol/B2: 3.73387	Sterimol/B3: 3.92782
Sterimol/B4: 5.79122	Sterimol/L: 16.7057

Surface and Volume Properties
Accessible surface: 557.487	Positive charged surface: 467.398	Negative charged surface: 90.0885	Volume: 309.125
Hydrophobic surface: 471.405	Hydrophilic surface: 86.082

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

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Ions/Tautomers related molecules: no related molecules available.