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MMsINC code: MMs01222784

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H25NO2/c1-13-8-14(2)10-16(9-13)19-12-15(18)11-17-6-4-3-5-7-17/h8-10,15,18H,3-7,11-12H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4633 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.80821	SlogP: 1.11194	Reactive groups: 0

Topological Properties
Globularity: 0.0356914	Sterimol/B1: 2.21169	Sterimol/B2: 3.30029	Sterimol/B3: 3.58967
Sterimol/B4: 7.34743	Sterimol/L: 16.8128

Surface and Volume Properties
Accessible surface: 558.86	Positive charged surface: 431.066	Negative charged surface: 127.793	Volume: 287.75
Hydrophobic surface: 506.315	Hydrophilic surface: 52.545

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:

MMs01222783
ENAMINE-ZINC00064565