MMsINC Database Search


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MMsINC code: MMs00049307

Type: Neutral
Formula: C₁₈H₁₄F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(O)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C18H14F3NO/c19-18(20,21)14-8-5-13(6-9-14)17(23)11-15-10-7-12-3-1-2-4-16(12)22-15/h1-10,17,23H,11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4497 kcal/mol

Physical Properties
Molecular Weight: 317.31 g/mol	logS: -4.78328	SlogP: 4.93667	Reactive groups: 0

Topological Properties
Globularity: 0.0284587	Sterimol/B1: 3.23386	Sterimol/B2: 3.30498	Sterimol/B3: 3.58937
Sterimol/B4: 4.89933	Sterimol/L: 17.2609

Surface and Volume Properties
Accessible surface: 541.295	Positive charged surface: 241.748	Negative charged surface: 294.012	Volume: 283.125
Hydrophobic surface: 390.858	Hydrophilic surface: 150.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.