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PUBCHEM-ZINC05551170

MMsINC code: MMs03304709

Type: Neutral
Formula: C₉H₂₁NO

SMILES:

OCCNC(CCCCC)C

InChI:

InChI=1/C9H21NO/c1-3-4-5-6-9(2)10-7-8-11/h9-11H,3-8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7329 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.273 g/mol	logS: -1.55679	SlogP: 1.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0748648	Sterimol/B1: 2.76393	Sterimol/B2: 3.30878	Sterimol/B3: 3.31909
Sterimol/B4: 5.49533	Sterimol/L: 12.7946

Surface and Volume Properties
Accessible surface: 424.244	Positive charged surface: 344.558	Negative charged surface: 79.6859	Volume: 191.875
Hydrophobic surface: 320.429	Hydrophilic surface: 103.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs03304710
PUBCHEM-ZINC05551170