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MMsINC code: MMs01275961

Type: Ionized
Formula: C₁₂H₂₆NO₂+

SMILES:

OC(C[NH+](C(C)C)C1CCCCC1)CO

InChI:

InChI=1/C12H25NO2/c1-10(2)13(8-12(15)9-14)11-6-4-3-5-7-11/h10-12,14-15H,3-9H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5012 kcal/mol

Physical Properties
Molecular Weight: 216.345 g/mol	logS: -1.18452	SlogP: -0.0344	Reactive groups: 0

Topological Properties
Globularity: 0.258506	Sterimol/B1: 2.289	Sterimol/B2: 2.60303	Sterimol/B3: 4.94236
Sterimol/B4: 6.83155	Sterimol/L: 12.2049

Surface and Volume Properties
Accessible surface: 451.526	Positive charged surface: 368.728	Negative charged surface: 82.7981	Volume: 241.625
Hydrophobic surface: 342.769	Hydrophilic surface: 108.757

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01275960
ENAMINE-ZINC02651849