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MMsINC code: MMs00543142

Type: Ionized
Formula: C₁₁H₂₂NO+

SMILES:

O=C1CC[NH+](C(C)(C)C)C(C)C1C

InChI:

InChI=1/C11H21NO/c1-8-9(2)12(11(3,4)5)7-6-10(8)13/h8-9H,6-7H2,1-5H3/p+1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0681 kcal/mol

Physical Properties
Molecular Weight: 184.303 g/mol	logS: -1.21868	SlogP: 0.6672	Reactive groups: 0

Topological Properties
Globularity: 0.20507	Sterimol/B1: 3.30117	Sterimol/B2: 3.50089	Sterimol/B3: 3.61859
Sterimol/B4: 5.6398	Sterimol/L: 11.162

Surface and Volume Properties
Accessible surface: 392.336	Positive charged surface: 281.648	Negative charged surface: 110.688	Volume: 212.75
Hydrophobic surface: 277.673	Hydrophilic surface: 114.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00543141
CHEMBLOCK-ZINC04127215