MMsINC Database Search


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MMsINC code: MMs00015125

Type: Neutral
Formula: C₉H₁₁FN₂O₅

SMILES:

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

InChI:

InChI=1/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2142 kcal/mol

Physical Properties
Molecular Weight: 246.194 g/mol	logS: -0.6652	SlogP: -1.0738	Reactive groups: 0

Topological Properties
Globularity: 0.166648	Sterimol/B1: 2.33617	Sterimol/B2: 3.49922	Sterimol/B3: 4.22821
Sterimol/B4: 4.50256	Sterimol/L: 12.0771

Surface and Volume Properties
Accessible surface: 407.834	Positive charged surface: 256.909	Negative charged surface: 150.925	Volume: 194.75
Hydrophobic surface: 196.289	Hydrophilic surface: 211.545

Pharmacophoric Properties
Hydrogen bond donors: 3	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.