MMsINC Database Search


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

MMsINC code: MMs03886628

Type: Ionized
Formula: C₁₆H₂₆NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C16H27NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3,(H,18,19)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0286 kcal/mol

Physical Properties
Molecular Weight: 296.387 g/mol	logS: -4.20007	SlogP: 1.9422	Reactive groups: 0

Topological Properties
Globularity: 0.0723037	Sterimol/B1: 2.64107	Sterimol/B2: 4.56235	Sterimol/B3: 4.70707
Sterimol/B4: 6.60905	Sterimol/L: 14.9121

Surface and Volume Properties
Accessible surface: 556.961	Positive charged surface: 397.214	Negative charged surface: 159.748	Volume: 300.75
Hydrophobic surface: 411.9	Hydrophilic surface: 145.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs03886627
PUBCHEM-ZINC06882685