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NCID-ZINC01716707

MMsINC code: MMs02342282

Type: Ionized
Formula: C₆H₁₆NO+

SMILES:

OCC[NH2+]C(CC)C

InChI:

InChI=1/C6H15NO/c1-3-6(2)7-4-5-8/h6-8H,3-5H2,1-2H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.66212 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 118.2 g/mol	logS: 0.01326	SlogP: -0.6594	Reactive groups: 0

Topological Properties
Globularity: 0.177839	Sterimol/B1: 2.2282	Sterimol/B2: 3.0394	Sterimol/B3: 3.22384
Sterimol/B4: 5.50758	Sterimol/L: 10.0566

Surface and Volume Properties
Accessible surface: 332.884	Positive charged surface: 275.786	Negative charged surface: 57.0987	Volume: 142.875
Hydrophobic surface: 232.691	Hydrophilic surface: 100.193

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:

MMs02342281
NCID-ZINC01716707