MMsINC Database Search


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MMsINC code: MMs02433983

Type: Neutral
Formula: C₁₄H₁₈F₃NO₉

SMILES:

FC(F)(F)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1O)COC(=O)C

InChI:

InChI=1/C14H18F3NO9/c1-5(19)24-4-8-10(25-6(2)20)11(26-7(3)21)9(12(22)27-8)18-13(23)14(15,16)17/h8-12,22H,4H2,1-3H3,(H,18,23)/t8-,9+,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2381 kcal/mol

Physical Properties
Molecular Weight: 401.29 g/mol	logS: -2.06236	SlogP: -0.4029	Reactive groups: 0

Topological Properties
Globularity: 0.245121	Sterimol/B1: 3.79512	Sterimol/B2: 4.79642	Sterimol/B3: 4.9483
Sterimol/B4: 6.14238	Sterimol/L: 15.4319

Surface and Volume Properties
Accessible surface: 582.831	Positive charged surface: 313.087	Negative charged surface: 269.744	Volume: 312.625
Hydrophobic surface: 310.246	Hydrophilic surface: 272.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.