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MMsINC code: MMs01820143

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O(C(C[NH+](CC)CC)COCc1ccccc1)C(=O)C

InChI:

InChI=1/C16H25NO3/c1-4-17(5-2)11-16(20-14(3)18)13-19-12-15-9-7-6-8-10-15/h6-10,16H,4-5,11-13H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0611 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.44453	SlogP: 1.326	Reactive groups: 0

Topological Properties
Globularity: 0.112207	Sterimol/B1: 2.6318	Sterimol/B2: 4.70724	Sterimol/B3: 4.98147
Sterimol/B4: 5.60272	Sterimol/L: 16.1407

Surface and Volume Properties
Accessible surface: 574.204	Positive charged surface: 406.944	Negative charged surface: 167.26	Volume: 302.875
Hydrophobic surface: 497.688	Hydrophilic surface: 76.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01820142
IBS-ZINC02271081