MMsINC Database Search


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MMsINC code: MMs02994170

Type: Neutral
Formula: C₁₂H₁₂F₃NO₄

SMILES:

FC(F)(F)C(NC(=O)COc1ccccc1)C(OC)=O

InChI:

InChI=1/C12H12F3NO4/c1-19-11(18)10(12(13,14)15)16-9(17)7-20-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7757 kcal/mol

Physical Properties
Molecular Weight: 291.225 g/mol	logS: -3.09899	SlogP: 1.7054	Reactive groups: 1

Topological Properties
Globularity: 0.034775	Sterimol/B1: 2.31935	Sterimol/B2: 2.81759	Sterimol/B3: 4.33511
Sterimol/B4: 5.09572	Sterimol/L: 16.9629

Surface and Volume Properties
Accessible surface: 501.865	Positive charged surface: 275.498	Negative charged surface: 226.367	Volume: 236.5
Hydrophobic surface: 331.377	Hydrophilic surface: 170.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.