MMsINC Database Search


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

MMsINC code: MMs03481999

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(CO)C(O)CC1N1C=C(COC)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O6/c1-18-5-6-3-13(11(17)12-10(6)16)9-2-7(15)8(4-14)19-9/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0576 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.42819	SlogP: -1.4633	Reactive groups: 0

Topological Properties
Globularity: 0.0663682	Sterimol/B1: 3.12054	Sterimol/B2: 3.25383	Sterimol/B3: 3.31481
Sterimol/B4: 7.83201	Sterimol/L: 12.3244

Surface and Volume Properties
Accessible surface: 467.427	Positive charged surface: 357.717	Negative charged surface: 109.71	Volume: 234.125
Hydrophobic surface: 253.064	Hydrophilic surface: 214.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.