MMsINC Database Search


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MMsINC code: MMs00545820

Type: Neutral
Formula: C₁₃H₁₆F₃NO₆

SMILES:

FC(F)(F)Oc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1

InChI:

InChI=1/C13H16F3NO6/c14-13(15,16)23-7-3-1-6(2-4-7)17-12-11(21)10(20)9(19)8(5-18)22-12/h1-4,8-12,17-21H,5H2/t8-,9+,10+,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.79 kcal/mol

Physical Properties
Molecular Weight: 339.266 g/mol	logS: -1.73272	SlogP: 0.2169	Reactive groups: 0

Topological Properties
Globularity: 0.115346	Sterimol/B1: 2.43383	Sterimol/B2: 4.01179	Sterimol/B3: 4.94564
Sterimol/B4: 6.35184	Sterimol/L: 15.1392

Surface and Volume Properties
Accessible surface: 520.557	Positive charged surface: 293.75	Negative charged surface: 226.807	Volume: 264.375
Hydrophobic surface: 223.229	Hydrophilic surface: 297.328

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.