MMsINC Database Search


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MMsINC code: MMs01440585

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O₂

SMILES:

ClC1=CC(=CN(CC(=O)Nc2ccc(cc2)C)C1=O)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2O2/c1-9-2-4-11(5-3-9)20-13(22)8-21-7-10(15(17,18)19)6-12(16)14(21)23/h2-7H,8H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6395 kcal/mol

Physical Properties
Molecular Weight: 344.72 g/mol	logS: -4.97811	SlogP: 3.87342	Reactive groups: 0

Topological Properties
Globularity: 0.106776	Sterimol/B1: 3.3024	Sterimol/B2: 4.10162	Sterimol/B3: 4.99881
Sterimol/B4: 5.19414	Sterimol/L: 15.5999

Surface and Volume Properties
Accessible surface: 550.402	Positive charged surface: 230.712	Negative charged surface: 319.69	Volume: 279.375
Hydrophobic surface: 371.859	Hydrophilic surface: 178.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.