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MMsINC code: MMs03782033

Type: Neutral
Formula: C₉H₉F₂IN₂O₅

SMILES:

IC1=CN(C2OC(CO)C(O)C2(F)F)C(=O)NC1=O

InChI:

InChI=1/C9H9F2IN2O5/c10-9(11)5(16)4(2-15)19-7(9)14-1-3(12)6(17)13-8(14)18/h1,4-5,7,15-16H,2H2,(H,13,17,18)/t4-,5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6327 kcal/mol

Physical Properties
Molecular Weight: 390.08 g/mol	logS: -2.65135	SlogP: 0.0568	Reactive groups: 0

Topological Properties
Globularity: 0.072903	Sterimol/B1: 3.10777	Sterimol/B2: 3.11949	Sterimol/B3: 4.6705
Sterimol/B4: 5.46924	Sterimol/L: 12.4132

Surface and Volume Properties
Accessible surface: 456.102	Positive charged surface: 215.006	Negative charged surface: 241.096	Volume: 227
Hydrophobic surface: 207.247	Hydrophilic surface: 248.855

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

MMs03782034
PUBCHEM-ZINC06523971