MMsINC Database Search


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MMsINC code: MMs00284036

Type: Neutral
Formula: C₁₅H₁₁F₇N₂O₃

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C15H11F7N2O3/c16-13(17,14(18,19)15(20,21)22)12(27)24-10(11(25)26)5-7-6-23-9-4-2-1-3-8(7)9/h1-4,6,10,23H,5H2,(H,24,27)(H,25,26)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.616 kcal/mol

Physical Properties
Molecular Weight: 400.25 g/mol	logS: -4.36789	SlogP: 4.37237	Reactive groups: 1

Topological Properties
Globularity: 0.154104	Sterimol/B1: 2.2636	Sterimol/B2: 3.24499	Sterimol/B3: 5.00469
Sterimol/B4: 9.20889	Sterimol/L: 13.0255

Surface and Volume Properties
Accessible surface: 533.535	Positive charged surface: 209.225	Negative charged surface: 321.513	Volume: 286.5
Hydrophobic surface: 205.273	Hydrophilic surface: 328.262

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00284037
ASINEX-ZINC03039147