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MMsINC code: MMs03130890

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccccc1CCC=C

InChI:

InChI=1/C16H25NO2/c1-4-5-8-14-9-6-7-10-16(14)19-12-15(18)11-17-13(2)3/h4,6-7,9-10,13,15,17-18H,1,5,8,11-12H2,2-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6688 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.98322	SlogP: 1.51667	Reactive groups: 0

Topological Properties
Globularity: 0.0463311	Sterimol/B1: 2.45208	Sterimol/B2: 4.17718	Sterimol/B3: 4.5686
Sterimol/B4: 7.7656	Sterimol/L: 15.707

Surface and Volume Properties
Accessible surface: 567.123	Positive charged surface: 392.814	Negative charged surface: 174.309	Volume: 294
Hydrophobic surface: 434.452	Hydrophilic surface: 132.671

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

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Parent related molecule:

MMs03130889
PUBCHEM-ZINC04534084