MMsINC Database Search


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

MMsINC code: MMs00269355

Type: Ionized
Formula: C₁₄H₃₁NO₃

SMILES:

OCC([NH+](CCC(C)C)CCC(C)C)(C[O-])CO

InChI:

InChI=1/C14H30NO3/c1-12(2)5-7-15(8-6-13(3)4)14(9-16,10-17)11-18/h12-13,16-17H,5-11H2,1-4H3/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8892 kcal/mol

Physical Properties
Molecular Weight: 261.406 g/mol	logS: -2.04678	SlogP: 0.1174	Reactive groups: 0

Topological Properties
Globularity: 0.230569	Sterimol/B1: 2.41164	Sterimol/B2: 3.38117	Sterimol/B3: 5.50512
Sterimol/B4: 7.91326	Sterimol/L: 13.0204

Surface and Volume Properties
Accessible surface: 531.718	Positive charged surface: 393.152	Negative charged surface: 138.566	Volume: 295.375
Hydrophobic surface: 354.977	Hydrophilic surface: 176.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs00269354
ASINEX-ZINC02334905