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NCID-ZINC01648980

MMsINC code: MMs02289019

Type: Ionized
Formula: C₆H₁₆NO+

SMILES:

OCCCC[NH+](C)C

InChI:

InChI=1/C6H15NO/c1-7(2)5-3-4-6-8/h8H,3-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7208 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 118.2 g/mol	logS: 0.33496	SlogP: -1.0966	Reactive groups: 0

Topological Properties
Globularity: 0.0846977	Sterimol/B1: 2.2118	Sterimol/B2: 2.64297	Sterimol/B3: 3.02417
Sterimol/B4: 4.76225	Sterimol/L: 11.4669

Surface and Volume Properties
Accessible surface: 339.915	Positive charged surface: 307.681	Negative charged surface: 32.2331	Volume: 143.125
Hydrophobic surface: 232.089	Hydrophilic surface: 107.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02289018
NCID-ZINC01648980