MMsINC Database Search


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MMsINC code: MMs00591683

Type: Neutral
Formula: C₁₂H₁₁ClF₃NO

SMILES:

Clc1ccc(cc1NC(=O)C=C(C)C)C(F)(F)F

InChI:

InChI=1/C12H11ClF3NO/c1-7(2)5-11(18)17-10-6-8(12(14,15)16)3-4-9(10)13/h3-6H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8968 kcal/mol

Physical Properties
Molecular Weight: 277.673 g/mol	logS: -4.53484	SlogP: 4.575	Reactive groups: 0

Topological Properties
Globularity: 0.0341918	Sterimol/B1: 2.23221	Sterimol/B2: 2.8644	Sterimol/B3: 3.57839
Sterimol/B4: 7.07311	Sterimol/L: 13.4599

Surface and Volume Properties
Accessible surface: 464.796	Positive charged surface: 190.875	Negative charged surface: 273.92	Volume: 228.5
Hydrophobic surface: 332.362	Hydrophilic surface: 132.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.