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MMsINC code: MMs03304608

Type: Ionized
Formula: C₁₁H₂₆NO+

SMILES:

OCC([NH2+]C(CCCCC)C)(C)C

InChI:

InChI=1/C11H25NO/c1-5-6-7-8-10(2)12-11(3,4)9-13/h10,12-13H,5-9H2,1-4H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1265 kcal/mol

Physical Properties
Molecular Weight: 188.335 g/mol	logS: -2.18682	SlogP: 1.2895	Reactive groups: 0

Topological Properties
Globularity: 0.111733	Sterimol/B1: 3.20506	Sterimol/B2: 3.38813	Sterimol/B3: 4.06459
Sterimol/B4: 5.52833	Sterimol/L: 13.0756

Surface and Volume Properties
Accessible surface: 457.352	Positive charged surface: 360.599	Negative charged surface: 96.7537	Volume: 228.375
Hydrophobic surface: 328.962	Hydrophilic surface: 128.39

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

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Parent related molecule:

MMs03304607
PUBCHEM-ZINC05550811