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NCID-ZINC01687483

MMsINC code: MMs02320184

Type: Ionized
Formula: C₁₀H₂₄NO+

SMILES:

OCCCCCC[NH+](CC)CC

InChI:

InChI=1/C10H23NO/c1-3-11(4-2)9-7-5-6-8-10-12/h12H,3-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0883 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.308 g/mol	logS: -0.723	SlogP: 0.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0654274	Sterimol/B1: 2.18031	Sterimol/B2: 2.50636	Sterimol/B3: 3.90782
Sterimol/B4: 6.72511	Sterimol/L: 14.1837

Surface and Volume Properties
Accessible surface: 454.511	Positive charged surface: 372.414	Negative charged surface: 82.0966	Volume: 214.375
Hydrophobic surface: 344.778	Hydrophilic surface: 109.733

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:

MMs02320183
NCID-ZINC01687483