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PUBCHEM-ZINC05498153

MMsINC code: MMs03287355

Type: Neutral
Formula: C₉H₂₁NO

SMILES:

OCC(NC(CC)CC)CC

InChI:

InChI=1/C9H21NO/c1-4-8(5-2)10-9(6-3)7-11/h8-11H,4-7H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4142 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.273 g/mol	logS: -0.74188	SlogP: 1.5355	Reactive groups: 0

Topological Properties
Globularity: 0.222277	Sterimol/B1: 2.7935	Sterimol/B2: 3.57769	Sterimol/B3: 4.16875
Sterimol/B4: 5.88207	Sterimol/L: 10.6356

Surface and Volume Properties
Accessible surface: 380.361	Positive charged surface: 295.623	Negative charged surface: 84.738	Volume: 189.625
Hydrophobic surface: 278.821	Hydrophilic surface: 101.54

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

MMs03287356
PUBCHEM-ZINC05498153