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MMsINC code: MMs01374137

Type: Ionized
Formula: C₁₃H₂₂NO₂+

SMILES:

OC(C[NH2+]C(CCc1ccccc1)C)CO

InChI:

InChI=1/C13H21NO2/c1-11(14-9-13(16)10-15)7-8-12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/p+1/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2683 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -1.28636	SlogP: -0.07573	Reactive groups: 0

Topological Properties
Globularity: 0.066788	Sterimol/B1: 2.36488	Sterimol/B2: 2.4933	Sterimol/B3: 4.35857
Sterimol/B4: 6.36191	Sterimol/L: 16.3403

Surface and Volume Properties
Accessible surface: 496.083	Positive charged surface: 357.828	Negative charged surface: 138.255	Volume: 246.75
Hydrophobic surface: 381.954	Hydrophilic surface: 114.129

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:

MMs01374136
ENAMINE-ZINC03327220