MMsINC Database Search


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MMsINC code: MMs00545819

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)=101.067 kcal/mol

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

Topological Properties
Globularity: 0.0704056	Sterimol/B1: 2.69239	Sterimol/B2: 4.00617	Sterimol/B3: 5.04871
Sterimol/B4: 5.15278	Sterimol/L: 15.203

Surface and Volume Properties
Accessible surface: 523.691	Positive charged surface: 298.341	Negative charged surface: 225.35	Volume: 268
Hydrophobic surface: 222.412	Hydrophilic surface: 301.279

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.