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MMsINC code: MMs02994420

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C1CCCC1)c1ccc(cc1C)C

InChI:

InChI=1/C16H25NO2/c1-12-7-8-16(13(2)9-12)19-11-15(18)10-17-14-5-3-4-6-14/h7-9,14-15,17-18H,3-6,10-11H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2028 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.56558	SlogP: 1.54914	Reactive groups: 0

Topological Properties
Globularity: 0.0270646	Sterimol/B1: 2.84432	Sterimol/B2: 3.03564	Sterimol/B3: 3.50192
Sterimol/B4: 5.75353	Sterimol/L: 18.2467

Surface and Volume Properties
Accessible surface: 566.396	Positive charged surface: 423.614	Negative charged surface: 142.782	Volume: 288.875
Hydrophobic surface: 514.662	Hydrophilic surface: 51.734

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

search links for this molecule:

Parent related molecule:

MMs02994419
PUBCHEM-ZINC03105169