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MMsINC code: MMs01816355

Type: Neutral
Formula: C₁₆H₂₆NO₂+

SMILES:

OC(=O)CCCCCCCCCC[n+]1ccccc1

InChI:

InChI=1/C16H25NO2/c18-16(19)12-8-5-3-1-2-4-6-9-13-17-14-10-7-11-15-17/h7,10-11,14-15H,1-6,8-9,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9562 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -3.05553	SlogP: 3.836	Reactive groups: 0

Topological Properties
Globularity: 0.0303787	Sterimol/B1: 2.097	Sterimol/B2: 3.62166	Sterimol/B3: 3.62363
Sterimol/B4: 4.23224	Sterimol/L: 21.7496

Surface and Volume Properties
Accessible surface: 589.326	Positive charged surface: 454.034	Negative charged surface: 135.292	Volume: 292.375
Hydrophobic surface: 457.078	Hydrophilic surface: 132.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs01816356
IBS-ZINC02255938