MMsINC Database Search


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MMsINC code: MMs00543133

Type: Neutral
Formula: C₉H₁₁FN₂O₆

SMILES:

FC1=CN(C2OCC(O)C(O)C2O)C(=O)NC1=O

InChI:

InChI=1/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(13)2-18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.175 kcal/mol

Physical Properties
Molecular Weight: 262.193 g/mol	logS: -0.26089	SlogP: -2.103	Reactive groups: 0

Topological Properties
Globularity: 0.125367	Sterimol/B1: 2.74267	Sterimol/B2: 3.39824	Sterimol/B3: 3.44752
Sterimol/B4: 5.05002	Sterimol/L: 12.2829

Surface and Volume Properties
Accessible surface: 407.193	Positive charged surface: 266.763	Negative charged surface: 140.43	Volume: 199.875
Hydrophobic surface: 176.511	Hydrophilic surface: 230.682

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.