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MMsINC code: MMs03482233

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

O1C(CO)C(O)C(OC)C1N1C=CC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4112 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.21683	SlogP: -1.855	Reactive groups: 0

Topological Properties
Globularity: 0.17708	Sterimol/B1: 2.47311	Sterimol/B2: 2.49239	Sterimol/B3: 4.4787
Sterimol/B4: 8.12338	Sterimol/L: 12.2663

Surface and Volume Properties
Accessible surface: 443.554	Positive charged surface: 312.123	Negative charged surface: 131.43	Volume: 218
Hydrophobic surface: 227.837	Hydrophilic surface: 215.717

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.