MMsINC Database Search


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MMsINC code: MMs00803572

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CC(CCC1)C)c1ccccc1C

InChI:

InChI=1/C16H25NO2/c1-13-6-5-9-17(10-13)11-15(18)12-19-16-8-4-3-7-14(16)2/h3-4,7-8,13,15,18H,5-6,9-12H2,1-2H3/p+1/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8114 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.22261	SlogP: 1.04952	Reactive groups: 0

Topological Properties
Globularity: 0.0486491	Sterimol/B1: 2.19068	Sterimol/B2: 3.0518	Sterimol/B3: 3.84592
Sterimol/B4: 6.36009	Sterimol/L: 16.4986

Surface and Volume Properties
Accessible surface: 548.91	Positive charged surface: 409.473	Negative charged surface: 139.436	Volume: 288.25
Hydrophobic surface: 486.858	Hydrophilic surface: 62.052

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00803571
CHEMBRIDGE-ZINC04856085