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ACROSORGANICS-ZINC01690079

MMsINC code: MMs00011039

Type: Ionized
Formula: C₈H₂₀NO₂+

SMILES:

OCC[NH+](CCCC)CCO

InChI:

InChI=1/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0401 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.253 g/mol	logS: -0.10316	SlogP: -1.344	Reactive groups: 0

Topological Properties
Globularity: 0.191171	Sterimol/B1: 2.98326	Sterimol/B2: 3.97472	Sterimol/B3: 4.40215
Sterimol/B4: 4.64821	Sterimol/L: 11.1611

Surface and Volume Properties
Accessible surface: 400.521	Positive charged surface: 356.394	Negative charged surface: 44.1274	Volume: 185.25
Hydrophobic surface: 283.968	Hydrophilic surface: 116.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00011038
ACROSORGANICS-ZINC01690079