MMsINC Database Search


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MMsINC code: MMs03342315

Type: Neutral
Formula: C₁₀H₉ClF₃NO

SMILES:

ClCCC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C10H9ClF3NO/c11-5-4-9(16)15-8-3-1-2-7(6-8)10(12,13)14/h1-3,6H,4-5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1098 kcal/mol

Physical Properties
Molecular Weight: 251.635 g/mol	logS: -3.29072	SlogP: 3.5843	Reactive groups: 1

Topological Properties
Globularity: 0.0396444	Sterimol/B1: 2.66315	Sterimol/B2: 2.69358	Sterimol/B3: 3.13856
Sterimol/B4: 6.04229	Sterimol/L: 13.6246

Surface and Volume Properties
Accessible surface: 427.091	Positive charged surface: 173.902	Negative charged surface: 253.189	Volume: 200
Hydrophobic surface: 211.711	Hydrophilic surface: 215.38

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.