MMsINC Database Search


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MMsINC code: MMs00044209

Type: Neutral
Formula: C₁₆H₁₀F₃NO₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Cc1oc2c(n1)cccc2

InChI:

InChI=1/C16H10F3NO2/c17-16(18,19)11-7-5-10(6-8-11)13(21)9-15-20-12-3-1-2-4-14(12)22-15/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7343 kcal/mol

Physical Properties
Molecular Weight: 305.255 g/mol	logS: -5.03754	SlogP: 4.58347	Reactive groups: 0

Topological Properties
Globularity: 0.044851	Sterimol/B1: 3.25678	Sterimol/B2: 3.51399	Sterimol/B3: 3.83154
Sterimol/B4: 4.65664	Sterimol/L: 16.7724

Surface and Volume Properties
Accessible surface: 515.375	Positive charged surface: 225.093	Negative charged surface: 290.283	Volume: 254
Hydrophobic surface: 337.919	Hydrophilic surface: 177.456

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

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.