MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02864244

Type: Ionized
Formula: C₁₁H₂₆NO+

SMILES:

OCC[NH+](C(CCC)CC)C(C)C

InChI:

InChI=1/C11H25NO/c1-5-7-11(6-2)12(8-9-13)10(3)4/h10-11,13H,5-9H2,1-4H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0021 kcal/mol

Physical Properties
Molecular Weight: 188.335 g/mol	logS: -1.4891	SlogP: 0.8507	Reactive groups: 0

Topological Properties
Globularity: 0.432651	Sterimol/B1: 4.0009	Sterimol/B2: 4.33253	Sterimol/B3: 4.69562
Sterimol/B4: 5.86616	Sterimol/L: 10.9422

Surface and Volume Properties
Accessible surface: 425.84	Positive charged surface: 344.626	Negative charged surface: 81.2135	Volume: 230
Hydrophobic surface: 319.199	Hydrophilic surface: 106.641

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:

MMs02864243
PUBCHEM-ZINC02044019