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NCID-ZINC01677414

MMsINC code: MMs02312414

Type: Ionized
Formula: C₈H₂₀NO+

SMILES:

OCC[NH+](CCCCC)C

InChI:

InChI=1/C8H19NO/c1-3-4-5-6-9(2)7-8-10/h10H,3-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2353 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.82092	SlogP: -0.3164	Reactive groups: 0

Topological Properties
Globularity: 0.0968828	Sterimol/B1: 2.64971	Sterimol/B2: 3.12932	Sterimol/B3: 3.18701
Sterimol/B4: 4.18206	Sterimol/L: 12.9635

Surface and Volume Properties
Accessible surface: 397.515	Positive charged surface: 348.536	Negative charged surface: 48.9791	Volume: 177.375
Hydrophobic surface: 301.966	Hydrophilic surface: 95.549

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:

MMs02312413
NCID-ZINC01677414