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NCID-ZINC01736023

MMsINC code: MMs02357725

Type: Ionized
Formula: C₉H₂₀NO₂+

SMILES:

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

InChI:

InChI=1/C9H19NO2/c1-4-5-6-9(11)12-8-7-10(2)3/h4-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4168 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.264 g/mol	logS: -1.11178	SlogP: -0.1357	Reactive groups: 1

Topological Properties
Globularity: 0.0705556	Sterimol/B1: 3.29766	Sterimol/B2: 3.42709	Sterimol/B3: 3.43275
Sterimol/B4: 4.20156	Sterimol/L: 14.3007

Surface and Volume Properties
Accessible surface: 441.077	Positive charged surface: 379.025	Negative charged surface: 62.0511	Volume: 196.75
Hydrophobic surface: 328.13	Hydrophilic surface: 112.947

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

search links for this molecule:

Parent related molecule:

MMs02357724
NCID-ZINC01736023