MMsINC Database Search


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

MMsINC code: MMs02911041

Type: Ionized
Formula: C₁₆H₂₈NO₄+

SMILES:

O(C(CC)c1ccccc1)CC(O)C[NH+](CCO)CCO

InChI:

InChI=1/C16H27NO4/c1-2-16(14-6-4-3-5-7-14)21-13-15(20)12-17(8-10-18)9-11-19/h3-7,15-16,18-20H,2,8-13H2,1H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0263 kcal/mol

Physical Properties
Molecular Weight: 298.403 g/mol	logS: -1.29594	SlogP: -0.5198	Reactive groups: 0

Topological Properties
Globularity: 0.116721	Sterimol/B1: 2.20147	Sterimol/B2: 3.39114	Sterimol/B3: 4.41585
Sterimol/B4: 8.66351	Sterimol/L: 14.0634

Surface and Volume Properties
Accessible surface: 582.562	Positive charged surface: 451.574	Negative charged surface: 130.988	Volume: 314.375
Hydrophobic surface: 464.094	Hydrophilic surface: 118.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02911040
PUBCHEM-ZINC02694621