MMsINC Database Search


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MMsINC code: MMs02288455

Type: Ionized
Formula: C₁₁H₂₆NO+

SMILES:

OCC([NH+](CCCC)CCCC)C

InChI:

InChI=1/C11H25NO/c1-4-6-8-12(9-7-5-2)11(3)10-13/h11,13H,4-10H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7456 kcal/mol

Physical Properties
Molecular Weight: 188.335 g/mol	logS: -1.67711	SlogP: 0.8523	Reactive groups: 0

Topological Properties
Globularity: 0.151449	Sterimol/B1: 2.50178	Sterimol/B2: 3.58088	Sterimol/B3: 4.24959
Sterimol/B4: 6.33518	Sterimol/L: 14.3954

Surface and Volume Properties
Accessible surface: 466.796	Positive charged surface: 382.046	Negative charged surface: 84.7501	Volume: 230.375
Hydrophobic surface: 354.137	Hydrophilic surface: 112.659

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

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:

MMs02288454
NCID-ZINC01648228