MMsINC Database Search


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

MMsINC code: MMs03459509

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(CC)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,8+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5985 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.40382	SlogP: -1.7289	Reactive groups: 0

Topological Properties
Globularity: 0.139353	Sterimol/B1: 2.85936	Sterimol/B2: 3.57022	Sterimol/B3: 4.69433
Sterimol/B4: 5.38892	Sterimol/L: 13.5653

Surface and Volume Properties
Accessible surface: 470.831	Positive charged surface: 333.594	Negative charged surface: 137.237	Volume: 232.625
Hydrophobic surface: 208.813	Hydrophilic surface: 262.018

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.