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MMsINC code: MMs00845208

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1)c1ccc(cc1C)C

InChI:

InChI=1/C16H25NO2/c1-13-6-7-16(14(2)10-13)19-12-15(18)11-17-8-4-3-5-9-17/h6-7,10,15,18H,3-5,8-9,11-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7766 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.49476	SlogP: 1.11194	Reactive groups: 0

Topological Properties
Globularity: 0.0361844	Sterimol/B1: 3.29203	Sterimol/B2: 3.38814	Sterimol/B3: 3.51285
Sterimol/B4: 5.44734	Sterimol/L: 17.4655

Surface and Volume Properties
Accessible surface: 551.49	Positive charged surface: 420.828	Negative charged surface: 130.662	Volume: 287.5
Hydrophobic surface: 505.982	Hydrophilic surface: 45.508

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:

MMs00845207
CHEMDIV-ZINC00240335