MMsINC Database Search


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MMsINC code: MMs02380230

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8987 kcal/mol

Physical Properties
Molecular Weight: 284.268 g/mol	logS: -0.91098	SlogP: -0.519	Reactive groups: 0

Topological Properties
Globularity: 0.0599022	Sterimol/B1: 2.93327	Sterimol/B2: 4.03213	Sterimol/B3: 4.87743
Sterimol/B4: 5.58513	Sterimol/L: 14.5354

Surface and Volume Properties
Accessible surface: 505.778	Positive charged surface: 326.652	Negative charged surface: 179.125	Volume: 247.875
Hydrophobic surface: 298.001	Hydrophilic surface: 207.777

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

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Ions/Tautomers related molecules: no related molecules available.