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MMsINC code: MMs01227639

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCC(CC1)C)c1cc(ccc1)C

InChI:

InChI=1/C16H25NO2/c1-13-6-8-17(9-7-13)11-15(18)12-19-16-5-3-4-14(2)10-16/h3-5,10,13,15,18H,6-9,11-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4339 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.84951	SlogP: 1.04952	Reactive groups: 0

Topological Properties
Globularity: 0.035977	Sterimol/B1: 2.3644	Sterimol/B2: 3.09956	Sterimol/B3: 3.77341
Sterimol/B4: 6.03805	Sterimol/L: 17.9996

Surface and Volume Properties
Accessible surface: 559.016	Positive charged surface: 421.367	Negative charged surface: 137.649	Volume: 288
Hydrophobic surface: 487.087	Hydrophilic surface: 71.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01227638
ENAMINE-ZINC00249926