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NCID-ZINC01669852

MMsINC code: MMs02305940

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3859 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: 0.184562	Sterimol/B1: 2.67392	Sterimol/B2: 3.14179	Sterimol/B3: 3.23611
Sterimol/B4: 5.01626	Sterimol/L: 10.1674

Surface and Volume Properties
Accessible surface: 329.865	Positive charged surface: 260.959	Negative charged surface: 68.9056	Volume: 141.625
Hydrophobic surface: 217.116	Hydrophilic surface: 112.749

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:

MMs02305939
NCID-ZINC01669852