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MMsINC code: MMs03610907

Type: Ionized
Formula: C₁₂H₂₈NO₂+

SMILES:

OC(C[NH+](CC(O)C)CCCCCC)C

InChI:

InChI=1/C12H27NO2/c1-4-5-6-7-8-13(9-11(2)14)10-12(3)15/h11-12,14-15H,4-10H2,1-3H3/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6404 kcal/mol

Physical Properties
Molecular Weight: 218.361 g/mol	logS: -1.78802	SlogP: 0.2132	Reactive groups: 0

Topological Properties
Globularity: 0.104607	Sterimol/B1: 2.96213	Sterimol/B2: 4.25959	Sterimol/B3: 4.89469
Sterimol/B4: 5.16475	Sterimol/L: 14.3562

Surface and Volume Properties
Accessible surface: 507.383	Positive charged surface: 410.631	Negative charged surface: 96.7516	Volume: 255.75
Hydrophobic surface: 361.773	Hydrophilic surface: 145.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03610906
PUBCHEM-ZINC06203335