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NCID-ZINC01693405

MMsINC code: MMs02324883

Type: Ionized
Formula: C₁₀H₂₄NO+

SMILES:

OCC[NH+](CCCC)CCCC

InChI:

InChI=1/C10H23NO/c1-3-5-7-11(9-10-12)8-6-4-2/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)=17.7946 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.308 g/mol	logS: -1.3499	SlogP: 0.4638	Reactive groups: 0

Topological Properties
Globularity: 0.084952	Sterimol/B1: 2.5279	Sterimol/B2: 2.67809	Sterimol/B3: 3.2756
Sterimol/B4: 5.81181	Sterimol/L: 14.6369

Surface and Volume Properties
Accessible surface: 446.375	Positive charged surface: 377.854	Negative charged surface: 68.5209	Volume: 213.625
Hydrophobic surface: 343.016	Hydrophilic surface: 103.359

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:

MMs02324882
NCID-ZINC01693405