MMsINC Database Search


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MMsINC code: MMs02497418

Type: Neutral
Formula: C₁₃H₁₇FN₂O₆

SMILES:

FC1=CN(C2OC(COC(=O)CCC)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C13H17FN2O6/c1-2-3-11(18)21-6-9-8(17)4-10(22-9)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)=29.8087 kcal/mol

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

Topological Properties
Globularity: 0.0698224	Sterimol/B1: 3.33887	Sterimol/B2: 3.72599	Sterimol/B3: 3.8965
Sterimol/B4: 7.20836	Sterimol/L: 16.2428

Surface and Volume Properties
Accessible surface: 544.713	Positive charged surface: 346.95	Negative charged surface: 197.762	Volume: 269.5
Hydrophobic surface: 320.42	Hydrophilic surface: 224.293

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.