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MMsINC code: MMs02035010

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH+]1CCCCC1C)c1cc(ccc1)C

InChI:

InChI=1/C16H25NO2/c1-13-6-5-8-16(10-13)19-12-15(18)11-17-9-4-3-7-14(17)2/h5-6,8,10,14-15,18H,3-4,7,9,11-12H2,1-2H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4603 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.6615	SlogP: 1.19202	Reactive groups: 0

Topological Properties
Globularity: 0.0602034	Sterimol/B1: 2.70284	Sterimol/B2: 2.93699	Sterimol/B3: 4.37925
Sterimol/B4: 5.64341	Sterimol/L: 16.8421

Surface and Volume Properties
Accessible surface: 550.24	Positive charged surface: 409.346	Negative charged surface: 140.894	Volume: 288.625
Hydrophobic surface: 493.005	Hydrophilic surface: 57.235

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:

MMs02035009
IFLAB-ZINC04276569