MMsINC Database Search


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MMsINC code: MMs02461925

Type: Neutral
Formula: C₁₀H₁₃FN₂O₆

SMILES:

FC1(CO)C(O)C(OC1CO)N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H13FN2O6/c11-10(4-15)5(3-14)19-8(7(10)17)13-2-1-6(16)12-9(13)18/h1-2,5,7-8,14-15,17H,3-4H2,(H,12,16,18)/t5-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8162 kcal/mol

Physical Properties
Molecular Weight: 276.22 g/mol	logS: -0.19534	SlogP: -1.7495	Reactive groups: 0

Topological Properties
Globularity: 0.100778	Sterimol/B1: 2.79391	Sterimol/B2: 3.04445	Sterimol/B3: 3.96477
Sterimol/B4: 5.6546	Sterimol/L: 12.6092

Surface and Volume Properties
Accessible surface: 425.565	Positive charged surface: 263.965	Negative charged surface: 161.6	Volume: 214.25
Hydrophobic surface: 154.625	Hydrophilic surface: 270.94

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.