MMsINC Database Search


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MMsINC code: MMs02276510

Type: Neutral
Formula: C₁₁H₆F₃NO₂

SMILES:

FC(F)(F)C(=O)N1C2C1c1c(cccc1)C2=O

InChI:

InChI=1/C11H6F3NO2/c12-11(13,14)10(17)15-7-5-3-1-2-4-6(5)9(16)8(7)15/h1-4,7-8H/t7-,8-,15?/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.024 kcal/mol

Physical Properties
Molecular Weight: 241.168 g/mol	logS: -3.1106	SlogP: 2.2125	Reactive groups: 1

Topological Properties
Globularity: 0.148943	Sterimol/B1: 2.87128	Sterimol/B2: 2.96568	Sterimol/B3: 4.00609
Sterimol/B4: 5.52656	Sterimol/L: 11.6827

Surface and Volume Properties
Accessible surface: 404.133	Positive charged surface: 165.469	Negative charged surface: 238.664	Volume: 187.375
Hydrophobic surface: 217.399	Hydrophilic surface: 186.734

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

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.