MMsINC Database Search


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MMsINC code: MMs00264022

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

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

InChI:

InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7269 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: 0.1114	SlogP: -2.119	Reactive groups: 0

Topological Properties
Globularity: 0.0858426	Sterimol/B1: 2.48119	Sterimol/B2: 3.21636	Sterimol/B3: 3.58549
Sterimol/B4: 6.95627	Sterimol/L: 12.2895

Surface and Volume Properties
Accessible surface: 441.973	Positive charged surface: 298.069	Negative charged surface: 143.905	Volume: 215.125
Hydrophobic surface: 198.22	Hydrophilic surface: 243.753

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.