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PUBCHEM-ZINC04578728

MMsINC code: MMs03137253

Type: Ionized
Formula: C₁₀H₂₄NO₂+

SMILES:

OCCCCC[NH+](CCC)CCO

InChI:

InChI=1/C10H23NO2/c1-2-6-11(8-10-13)7-4-3-5-9-12/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)=15.7939 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 190.307 g/mol	logS: -0.19325	SlogP: -0.5638	Reactive groups: 0

Topological Properties
Globularity: 0.10832	Sterimol/B1: 2.27376	Sterimol/B2: 3.27145	Sterimol/B3: 3.70746
Sterimol/B4: 7.50935	Sterimol/L: 13.3474

Surface and Volume Properties
Accessible surface: 461.424	Positive charged surface: 393.84	Negative charged surface: 67.5836	Volume: 218.5
Hydrophobic surface: 337.89	Hydrophilic surface: 123.534

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:

MMs03137252
PUBCHEM-ZINC04578728