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FRINTON-ZINC01604113

MMsINC code: MMs01727870

Type: Ionized
Formula: C₁₀H₂₄NO₂+

SMILES:

OCC[NH+](CCCCCC)CCO

InChI:

InChI=1/C10H23NO2/c1-2-3-4-5-6-11(7-9-12)8-10-13/h12-13H,2-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.65 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 190.307 g/mol	logS: -1.1336	SlogP: -0.5638	Reactive groups: 0

Topological Properties
Globularity: 0.103327	Sterimol/B1: 3.00051	Sterimol/B2: 4.06726	Sterimol/B3: 4.39461
Sterimol/B4: 4.6248	Sterimol/L: 13.6314

Surface and Volume Properties
Accessible surface: 462.696	Positive charged surface: 408.938	Negative charged surface: 53.7584	Volume: 220.25
Hydrophobic surface: 346.716	Hydrophilic surface: 115.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01727869
FRINTON-ZINC01604113