MMsINC Database Search


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

MMsINC code: MMs03133752

Type: Neutral
Formula: C₁₁H₁₆N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(C)C(=O)N=C1OC

InChI:

InChI=1/C11H16N2O5/c1-6-4-13(11(17-2)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1337 kcal/mol

Physical Properties
Molecular Weight: 256.258 g/mol	logS: -0.62328	SlogP: -0.797	Reactive groups: 0

Topological Properties
Globularity: 0.092512	Sterimol/B1: 2.05891	Sterimol/B2: 3.08395	Sterimol/B3: 3.63935
Sterimol/B4: 8.43419	Sterimol/L: 11.836

Surface and Volume Properties
Accessible surface: 459.173	Positive charged surface: 344.141	Negative charged surface: 115.032	Volume: 228.25
Hydrophobic surface: 291.433	Hydrophilic surface: 167.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.