MMsINC Database Search


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MMsINC code: MMs02822199

Type: Neutral
Formula: C₁₆H₂₆NO₃+

SMILES:

O1CCc2c(cc(OC)c(OC)c2)C1[N+](CC)(CC)C

InChI:

InChI=1/C16H26NO3/c1-6-17(3,7-2)16-13-11-15(19-5)14(18-4)10-12(13)8-9-20-16/h10-11,16H,6-9H2,1-5H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.224 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.08837	SlogP: 2.85697	Reactive groups: 0

Topological Properties
Globularity: 0.16429	Sterimol/B1: 1.969	Sterimol/B2: 5.10141	Sterimol/B3: 5.6032
Sterimol/B4: 6.69277	Sterimol/L: 14.3133

Surface and Volume Properties
Accessible surface: 499.566	Positive charged surface: 421.729	Negative charged surface: 77.8365	Volume: 284.875
Hydrophobic surface: 418.321	Hydrophilic surface: 81.245

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

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.