MMsINC Database Search


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MMsINC code: MMs00291407

Type: Neutral
Formula: C₁₂H₁₄F₃NO₃

SMILES:

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

InChI:

InChI=1/C12H14F3NO3/c1-16(2)9-6-4-8(5-7-9)11(18,10(17)19-3)12(13,14)15/h4-7,18H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.441 kcal/mol

Physical Properties
Molecular Weight: 277.242 g/mol	logS: -2.57447	SlogP: 2.4069	Reactive groups: 1

Topological Properties
Globularity: 0.129478	Sterimol/B1: 2.13949	Sterimol/B2: 4.0132	Sterimol/B3: 4.19218
Sterimol/B4: 5.43097	Sterimol/L: 13.9239

Surface and Volume Properties
Accessible surface: 466.438	Positive charged surface: 303.919	Negative charged surface: 162.519	Volume: 232.625
Hydrophobic surface: 324.988	Hydrophilic surface: 141.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.