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NCID-ZINC01669853

MMsINC code: MMs02305942

Type: Ionized
Formula: C₆H₁₆NO+

SMILES:

OC(C([NH2+]CC)C)C

InChI:

InChI=1/C6H15NO/c1-4-7-5(2)6(3)8/h5-8H,4H2,1-3H3/p+1/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.386 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 118.2 g/mol	logS: -0.11218	SlogP: -0.661	Reactive groups: 0

Topological Properties
Globularity: 0.184644	Sterimol/B1: 2.67379	Sterimol/B2: 3.14175	Sterimol/B3: 3.2373
Sterimol/B4: 5.01598	Sterimol/L: 10.1676

Surface and Volume Properties
Accessible surface: 331.587	Positive charged surface: 260.931	Negative charged surface: 70.6559	Volume: 141.625
Hydrophobic surface: 216.097	Hydrophilic surface: 115.49

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

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:

MMs02305941
NCID-ZINC01669853