MMsINC Database Search


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MMsINC code: MMs01080763

Type: Neutral
Formula: C₁₇H₁₃F₄NO₄

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccc(cc1)C(O)(C(OC)=O)C(F)(F)F

InChI:

InChI=1/C17H13F4NO4/c1-26-15(24)16(25,17(19,20)21)11-4-8-13(9-5-11)22-14(23)10-2-6-12(18)7-3-10/h2-9,25H,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.632 kcal/mol

Physical Properties
Molecular Weight: 371.286 g/mol	logS: -4.91203	SlogP: 3.7323	Reactive groups: 1

Topological Properties
Globularity: 0.0483971	Sterimol/B1: 2.29027	Sterimol/B2: 2.67278	Sterimol/B3: 5.04576
Sterimol/B4: 5.17249	Sterimol/L: 18.6285

Surface and Volume Properties
Accessible surface: 570.138	Positive charged surface: 280.032	Negative charged surface: 290.106	Volume: 295.625
Hydrophobic surface: 390.553	Hydrophilic surface: 179.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.