MMsINC Database Search


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

MMsINC code: MMs00457579

Type: Neutral
Formula: C₁₆H₂₆N₂O₅

SMILES:

O(C(C)(C)C)C(=O)N1CCC(CC1)C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C16H26N2O5/c1-16(2,3)23-15(22)17-9-6-11(7-10-17)13(19)18-8-4-5-12(18)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5611 kcal/mol

Physical Properties
Molecular Weight: 326.393 g/mol	logS: -1.63923	SlogP: 1.7091	Reactive groups: 0

Topological Properties
Globularity: 0.10978	Sterimol/B1: 3.25192	Sterimol/B2: 3.93594	Sterimol/B3: 5.01351
Sterimol/B4: 5.41749	Sterimol/L: 16.3049

Surface and Volume Properties
Accessible surface: 578.302	Positive charged surface: 428.756	Negative charged surface: 149.546	Volume: 314.375
Hydrophobic surface: 402.364	Hydrophilic surface: 175.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00457580
AURORAFEINCHEMIE-ZINC03881751