MMsINC Database Search


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MMsINC code: MMs02408630

Type: Neutral
Formula: C₁₀H₁₃FN₂O₆

SMILES:

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

InChI:

InChI=1/C10H13FN2O6/c11-4-2-13(10(18)12-9(4)17)7-1-5(15)8(16)6(3-14)19-7/h2,5-8,14-16H,1,3H2,(H,12,17,18)/t5-,6+,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1288 kcal/mol

Physical Properties
Molecular Weight: 276.22 g/mol	logS: -0.46266	SlogP: -1.7129	Reactive groups: 0

Topological Properties
Globularity: 0.119215	Sterimol/B1: 3.19343	Sterimol/B2: 3.59231	Sterimol/B3: 3.65067
Sterimol/B4: 5.69014	Sterimol/L: 12.4978

Surface and Volume Properties
Accessible surface: 438.632	Positive charged surface: 282.944	Negative charged surface: 155.689	Volume: 219.5
Hydrophobic surface: 194.053	Hydrophilic surface: 244.579

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.