MMsINC Database Search


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MMsINC code: MMs03246596

Type: Neutral
Formula: C₁₂H₉ClF₃NO₂

SMILES:

Clc1cc2c([nH]cc2C(C(OC)=O)C(F)(F)F)cc1

InChI:

InChI=1/C12H9ClF3NO2/c1-19-11(18)10(12(14,15)16)8-5-17-9-3-2-6(13)4-7(8)9/h2-5,10,17H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9453 kcal/mol

Physical Properties
Molecular Weight: 291.656 g/mol	logS: -3.80982	SlogP: 4.0601	Reactive groups: 1

Topological Properties
Globularity: 0.155838	Sterimol/B1: 2.42332	Sterimol/B2: 4.66906	Sterimol/B3: 4.86262
Sterimol/B4: 5.76837	Sterimol/L: 13.4184

Surface and Volume Properties
Accessible surface: 461.651	Positive charged surface: 207.754	Negative charged surface: 249.695	Volume: 226.875
Hydrophobic surface: 306.695	Hydrophilic surface: 154.956

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