MMsINC Database Search


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MMsINC code: MMs02440500

Type: Neutral
Formula: C₁₀H₁₂N₂O₆

SMILES:

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

InChI:

InChI=1/C10H12N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2-3,6-8,14-15H,1,4H2,(H,11,16,17)/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5388 kcal/mol

Physical Properties
Molecular Weight: 256.214 g/mol	logS: -0.3181	SlogP: -1.9108	Reactive groups: 1

Topological Properties
Globularity: 0.151015	Sterimol/B1: 2.46979	Sterimol/B2: 3.42605	Sterimol/B3: 4.27134
Sterimol/B4: 4.46671	Sterimol/L: 13.3577

Surface and Volume Properties
Accessible surface: 432.811	Positive charged surface: 292.888	Negative charged surface: 139.923	Volume: 209.625
Hydrophobic surface: 166.015	Hydrophilic surface: 266.796

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.