MMsINC Database Search


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

MMsINC code: MMs00483319

Type: Neutral
Formula: C₁₅H₂₈N₂O₆

SMILES:

O(C(C)(C)C)C(=O)NC(CCCNC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C15H28N2O6/c1-14(2,3)22-12(20)16-9-7-8-10(11(18)19)17-13(21)23-15(4,5)6/h10H,7-9H2,1-6H3,(H,16,20)(H,17,21)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8176 kcal/mol

Physical Properties
Molecular Weight: 332.397 g/mol	logS: -2.45196	SlogP: 2.2692	Reactive groups: 0

Topological Properties
Globularity: 0.0426302	Sterimol/B1: 2.6028	Sterimol/B2: 4.26376	Sterimol/B3: 5.19362
Sterimol/B4: 6.20291	Sterimol/L: 17.9495

Surface and Volume Properties
Accessible surface: 639.78	Positive charged surface: 447.609	Negative charged surface: 192.171	Volume: 323.625
Hydrophobic surface: 364.884	Hydrophilic surface: 274.896

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00483320
BACHEM-ZINC02517120