MMsINC Database Search


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MMsINC code: MMs00536453

Type: Neutral
Formula: C₁₂H₁₂F₃NO₄

SMILES:

FC(F)(F)C(NC(=O)c1ccc(OC)cc1)C(OC)=O

InChI:

InChI=1/C12H12F3NO4/c1-19-8-5-3-7(4-6-8)10(17)16-9(11(18)20-2)12(13,14)15/h3-6,9H,1-2H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4466 kcal/mol

Physical Properties
Molecular Weight: 291.225 g/mol	logS: -3.07255	SlogP: 1.9488	Reactive groups: 1

Topological Properties
Globularity: 0.0432302	Sterimol/B1: 2.29273	Sterimol/B2: 3.21912	Sterimol/B3: 3.53738
Sterimol/B4: 5.79962	Sterimol/L: 16.1169

Surface and Volume Properties
Accessible surface: 491.295	Positive charged surface: 285.626	Negative charged surface: 205.669	Volume: 235.25
Hydrophobic surface: 327.824	Hydrophilic surface: 163.471

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.