MMsINC Database Search


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MMsINC code: MMs03388497

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1c2c(OCC1)cccc2OCC[NH+](CCC)CCC

InChI:

InChI=1/C16H25NO3/c1-3-8-17(9-4-2)10-11-18-14-6-5-7-15-16(14)20-13-12-19-15/h5-7H,3-4,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1239 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.61632	SlogP: 1.5415	Reactive groups: 0

Topological Properties
Globularity: 0.315806	Sterimol/B1: 1.969	Sterimol/B2: 3.0341	Sterimol/B3: 6.57838
Sterimol/B4: 7.06579	Sterimol/L: 13.3177

Surface and Volume Properties
Accessible surface: 529.17	Positive charged surface: 407.309	Negative charged surface: 121.86	Volume: 296.5
Hydrophobic surface: 454.779	Hydrophilic surface: 74.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs03388496
PUBCHEM-ZINC05793312