MMsINC Database Search


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MMsINC code: MMs00049316

Type: Neutral
Formula: C₁₆H₁₂F₃NO₂

SMILES:

FC(F)(F)c1cc(ccc1)C(O)Cc1oc2c(n1)cccc2

InChI:

InChI=1/C16H12F3NO2/c17-16(18,19)11-5-3-4-10(8-11)13(21)9-15-20-12-6-1-2-7-14(12)22-15/h1-8,13,21H,9H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6901 kcal/mol

Physical Properties
Molecular Weight: 307.271 g/mol	logS: -4.50365	SlogP: 4.52967	Reactive groups: 0

Topological Properties
Globularity: 0.0237584	Sterimol/B1: 3.02114	Sterimol/B2: 3.02395	Sterimol/B3: 3.13923
Sterimol/B4: 5.31347	Sterimol/L: 16.4187

Surface and Volume Properties
Accessible surface: 519.781	Positive charged surface: 241.537	Negative charged surface: 278.244	Volume: 260.25
Hydrophobic surface: 339.167	Hydrophilic surface: 180.614

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.