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IBS-ZINC02273681

MMsINC code: MMs01821081

Type: Ionized
Formula: C₁₀H₂₀NO+

SMILES:

OCC#CC[NH+](CCC)CCC

InChI:

InChI=1/C10H19NO/c1-3-7-11(8-4-2)9-5-6-10-12/h12H,3-4,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.1255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.276 g/mol	logS: -1.2477	SlogP: -0.312992	Reactive groups: 0

Topological Properties
Globularity: 0.131115	Sterimol/B1: 2.27268	Sterimol/B2: 3.16063	Sterimol/B3: 3.67339
Sterimol/B4: 7.20242	Sterimol/L: 12.8052

Surface and Volume Properties
Accessible surface: 441.442	Positive charged surface: 333.25	Negative charged surface: 108.193	Volume: 203.5
Hydrophobic surface: 273.839	Hydrophilic surface: 167.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01821080
IBS-ZINC02273681