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NCID-ZINC01649069

MMsINC code: MMs02289101

Type: Ionized
Formula: C₁₁H₂₆NO+

SMILES:

OCCCCC[NH+](CCC)CCC

InChI:

InChI=1/C11H25NO/c1-3-8-12(9-4-2)10-6-5-7-11-13/h13H,3-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5932 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 188.335 g/mol	logS: -0.92477	SlogP: 0.8539	Reactive groups: 0

Topological Properties
Globularity: 0.0797569	Sterimol/B1: 2.31477	Sterimol/B2: 2.79931	Sterimol/B3: 3.49307
Sterimol/B4: 8.75761	Sterimol/L: 13.8007

Surface and Volume Properties
Accessible surface: 484.094	Positive charged surface: 396.08	Negative charged surface: 88.0137	Volume: 229.5
Hydrophobic surface: 378.012	Hydrophilic surface: 106.082

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:

MMs02289100
NCID-ZINC01649069