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PUBCHEM-ZINC05551170

MMsINC code: MMs03304710

Type: Ionized
Formula: C₉H₂₂NO+

SMILES:

OCC[NH2+]C(CCCCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.14724 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.281 g/mol	logS: -1.5324	SlogP: 0.5109	Reactive groups: 0

Topological Properties
Globularity: 0.07883	Sterimol/B1: 2.89988	Sterimol/B2: 3.47195	Sterimol/B3: 3.49593
Sterimol/B4: 5.32788	Sterimol/L: 13.4373

Surface and Volume Properties
Accessible surface: 423.906	Positive charged surface: 357.044	Negative charged surface: 66.8626	Volume: 194.25
Hydrophobic surface: 323.913	Hydrophilic surface: 99.993

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

search links for this molecule:

Parent related molecule:

MMs03304709
PUBCHEM-ZINC05551170