MMsINC Database Search


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MMsINC code: MMs03214266

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=O)N(CC=C)C1=O

InChI:

InChI=1/C12H16N2O6/c1-2-4-13-8(16)3-5-14(12(13)19)11-10(18)9(17)7(6-15)20-11/h2-3,5,7,9-11,15,17-18H,1,4,6H2/t7-,9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7904 kcal/mol

Physical Properties
Molecular Weight: 284.268 g/mol	logS: -0.26189	SlogP: -1.6107	Reactive groups: 0

Topological Properties
Globularity: 0.0949928	Sterimol/B1: 2.58285	Sterimol/B2: 3.07317	Sterimol/B3: 3.6421
Sterimol/B4: 6.42697	Sterimol/L: 13.7561

Surface and Volume Properties
Accessible surface: 497.235	Positive charged surface: 320.501	Negative charged surface: 176.734	Volume: 249.875
Hydrophobic surface: 228.108	Hydrophilic surface: 269.127

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.