MMsINC Database Search


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MMsINC code: MMs03779532

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C11H16N2O6/c1-6-3-13(10(18)12-9(6)17)8-2-7(16)11(4-14,5-15)19-8/h3,7-8,14-16H,2,4-5H2,1H3,(H,12,17,18)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7281 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.09037	SlogP: -1.7273	Reactive groups: 0

Topological Properties
Globularity: 0.160992	Sterimol/B1: 2.47909	Sterimol/B2: 3.46119	Sterimol/B3: 4.49987
Sterimol/B4: 5.3296	Sterimol/L: 12.7552

Surface and Volume Properties
Accessible surface: 464.176	Positive charged surface: 329.341	Negative charged surface: 134.835	Volume: 232.25
Hydrophobic surface: 228.214	Hydrophilic surface: 235.962

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.