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NCID-ZINC01736020

MMsINC code: MMs02357721

Type: Ionized
Formula: C₈H₁₈NO₂+

SMILES:

O(C(=O)CCC)CC[NH+](C)C

InChI:

InChI=1/C8H17NO2/c1-4-5-8(10)11-7-6-9(2)3/h4-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.6111 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.237 g/mol	logS: -0.59656	SlogP: -0.5258	Reactive groups: 1

Topological Properties
Globularity: 0.0935177	Sterimol/B1: 2.8373	Sterimol/B2: 3.28961	Sterimol/B3: 3.44495
Sterimol/B4: 4.7132	Sterimol/L: 13.1736

Surface and Volume Properties
Accessible surface: 406.185	Positive charged surface: 350.941	Negative charged surface: 55.2439	Volume: 181.125
Hydrophobic surface: 294.239	Hydrophilic surface: 111.946

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

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:

MMs02357720
NCID-ZINC01736020