MMsINC Database Search


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MMsINC code: MMs02900864

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

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

InChI:

InChI=1/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1132 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: 0.23434	SlogP: -2.1669	Reactive groups: 0

Topological Properties
Globularity: 0.119962	Sterimol/B1: 2.57353	Sterimol/B2: 3.53895	Sterimol/B3: 4.1196
Sterimol/B4: 4.6998	Sterimol/L: 12.8534

Surface and Volume Properties
Accessible surface: 445.087	Positive charged surface: 309.116	Negative charged surface: 135.97	Volume: 217.75
Hydrophobic surface: 224.133	Hydrophilic surface: 220.954

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.