MMsINC Database Search


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MMsINC code: MMs03522449

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.37 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.17781	SlogP: -2.119	Reactive groups: 0

Topological Properties
Globularity: 0.171086	Sterimol/B1: 2.19146	Sterimol/B2: 2.40829	Sterimol/B3: 4.9403
Sterimol/B4: 6.00479	Sterimol/L: 12.1705

Surface and Volume Properties
Accessible surface: 432.105	Positive charged surface: 284.88	Negative charged surface: 147.225	Volume: 215.75
Hydrophobic surface: 184.039	Hydrophilic surface: 248.066

Pharmacophoric Properties
Hydrogen bond donors: 4	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.