MMsINC Database Search


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

MMsINC code: MMs00485231

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

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)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3623 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.24358	SlogP: -1.3008	Reactive groups: 0

Topological Properties
Globularity: 0.148188	Sterimol/B1: 3.62877	Sterimol/B2: 3.67709	Sterimol/B3: 4.2807
Sterimol/B4: 4.97169	Sterimol/L: 13.0632

Surface and Volume Properties
Accessible surface: 451.118	Positive charged surface: 268.985	Negative charged surface: 182.132	Volume: 218
Hydrophobic surface: 130.774	Hydrophilic surface: 320.344

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00485232
BACHEM-ZINC04899712