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PUBCHEM-ZINC06489179

MMsINC code: MMs03763873

Type: Ionized
Formula: C₈H₁₈NO+

SMILES:

OC(CC)C[NH+]1CCCC1

InChI:

InChI=1/C8H17NO/c1-2-8(10)7-9-5-3-4-6-9/h8,10H,2-7H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0453 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.238 g/mol	logS: -0.34286	SlogP: -0.564	Reactive groups: 0

Topological Properties
Globularity: 0.088506	Sterimol/B1: 2.71563	Sterimol/B2: 3.18243	Sterimol/B3: 3.19447
Sterimol/B4: 3.5968	Sterimol/L: 12.1875

Surface and Volume Properties
Accessible surface: 363.95	Positive charged surface: 311.502	Negative charged surface: 52.4476	Volume: 165.75
Hydrophobic surface: 291.291	Hydrophilic surface: 72.659

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

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Parent related molecule:

MMs03763872
PUBCHEM-ZINC06489179