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MMsINC code: MMs02497439

Type: Neutral
Formula: C₁₃H₁₇FN₂O₆

SMILES:

FC1=CN(C2OC(CO)C(OC(=O)CCC)C2)C(=O)NC1=O

InChI:

InChI=1/C13H17FN2O6/c1-2-3-11(18)22-8-4-10(21-9(8)6-17)16-5-7(14)12(19)15-13(16)20/h5,8-10,17H,2-4,6H2,1H3,(H,15,19,20)/t8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.903 kcal/mol

Physical Properties
Molecular Weight: 316.285 g/mol	logS: -2.00026	SlogP: 0.2772	Reactive groups: 1

Topological Properties
Globularity: 0.0732323	Sterimol/B1: 2.88976	Sterimol/B2: 3.38475	Sterimol/B3: 4.25775
Sterimol/B4: 7.62906	Sterimol/L: 16.1708

Surface and Volume Properties
Accessible surface: 542.046	Positive charged surface: 348.3	Negative charged surface: 193.746	Volume: 269.125
Hydrophobic surface: 313.865	Hydrophilic surface: 228.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.