MMsINC Database Search


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MMsINC code: MMs02471917

Type: Neutral
Formula: C₉H₁₀FIN₂O₅

SMILES:

IC1=CN(C2OC(CO)C(O)C2F)C(=O)NC1=O

InChI:

InChI=1/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5-,6+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8948 kcal/mol

Physical Properties
Molecular Weight: 372.09 g/mol	logS: -2.2717	SlogP: -0.2404	Reactive groups: 0

Topological Properties
Globularity: 0.103153	Sterimol/B1: 3.23149	Sterimol/B2: 3.69652	Sterimol/B3: 4.71645
Sterimol/B4: 5.5552	Sterimol/L: 12.3978

Surface and Volume Properties
Accessible surface: 451.596	Positive charged surface: 233.037	Negative charged surface: 218.559	Volume: 225.875
Hydrophobic surface: 221.095	Hydrophilic surface: 230.501

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.