MMsINC Database Search


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

MMsINC code: MMs00485232

Type: Ionized
Formula: C₁₀H₁₂N₂O₆-2

SMILES:

O=C1NC(CCC(=O)[O-])C(=O)NC1CCC(=O)[O-]

InChI:

InChI=1/C10H14N2O6/c13-7(14)3-1-5-9(17)12-6(10(18)11-5)2-4-8(15)16/h5-6H,1-4H2,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5083 kcal/mol

Physical Properties
Molecular Weight: 256.214 g/mol	logS: -0.76448	SlogP: -3.9702	Reactive groups: 0

Topological Properties
Globularity: 0.195726	Sterimol/B1: 3.78101	Sterimol/B2: 3.78533	Sterimol/B3: 4.23027
Sterimol/B4: 4.97703	Sterimol/L: 12.9342

Surface and Volume Properties
Accessible surface: 442.963	Positive charged surface: 220.494	Negative charged surface: 222.469	Volume: 214
Hydrophobic surface: 121.343	Hydrophilic surface: 321.62

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

MMs00485231
BACHEM-ZINC04899712