MMsINC Database Search


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

MMsINC code: MMs03811733

Type: Ionized
Formula: C₁₆H₂₆NO₄-

SMILES:

O1CCCC1CN(C(=O)C1CCCCC1C(=O)[O-])CCC

InChI:

InChI=1/C16H27NO4/c1-2-9-17(11-12-6-5-10-21-12)15(18)13-7-3-4-8-14(13)16(19)20/h12-14H,2-11H2,1H3,(H,19,20)/p-1/t12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4719 kcal/mol

Physical Properties
Molecular Weight: 296.387 g/mol	logS: -2.23319	SlogP: 0.9603	Reactive groups: 0

Topological Properties
Globularity: 0.185135	Sterimol/B1: 2.40205	Sterimol/B2: 3.03264	Sterimol/B3: 5.52114
Sterimol/B4: 9.36376	Sterimol/L: 12.7524

Surface and Volume Properties
Accessible surface: 532.37	Positive charged surface: 402.048	Negative charged surface: 130.322	Volume: 300.5
Hydrophobic surface: 428.839	Hydrophilic surface: 103.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03811732
PUBCHEM-ZINC06593169