MMsINC Database Search


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

MMsINC code: MMs02511441

Type: Neutral
Formula: C₁₃H₂₀N₂O₇

SMILES:

O1C(CO)C(N2C=C(C)C(=O)NC2=O)C(O)C1C(OC)OC

InChI:

InChI=1/C13H20N2O7/c1-6-4-15(13(19)14-11(6)18)8-7(5-16)22-10(9(8)17)12(20-2)21-3/h4,7-10,12,16-17H,5H2,1-3H3,(H,14,18,19)/t7-,8+,9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.025 kcal/mol

Physical Properties
Molecular Weight: 316.31 g/mol	logS: -0.37642	SlogP: -1.4499	Reactive groups: 0

Topological Properties
Globularity: 0.239868	Sterimol/B1: 2.31732	Sterimol/B2: 3.41054	Sterimol/B3: 5.28168
Sterimol/B4: 7.08298	Sterimol/L: 13.0851

Surface and Volume Properties
Accessible surface: 517.796	Positive charged surface: 367.58	Negative charged surface: 150.216	Volume: 274.75
Hydrophobic surface: 294.996	Hydrophilic surface: 222.8

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.