MMsINC Database Search


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MMsINC code: MMs03034722

Type: Neutral
Formula: C₁₃H₁₂F₃NO₃

SMILES:

FC(F)(F)C(O)(C(OC)=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C13H12F3NO3/c1-7-10(8-5-3-4-6-9(8)17-7)12(19,11(18)20-2)13(14,15)16/h3-6,17,19H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4057 kcal/mol

Physical Properties
Molecular Weight: 287.237 g/mol	logS: -3.25035	SlogP: 3.13062	Reactive groups: 1

Topological Properties
Globularity: 0.1862	Sterimol/B1: 2.21354	Sterimol/B2: 3.09523	Sterimol/B3: 4.52554
Sterimol/B4: 8.3162	Sterimol/L: 12.2926

Surface and Volume Properties
Accessible surface: 449.774	Positive charged surface: 249.98	Negative charged surface: 196.356	Volume: 233.625
Hydrophobic surface: 303.354	Hydrophilic surface: 146.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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.