MMsINC Database Search


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MMsINC code: MMs00055234

Type: Neutral
Formula: C₁₄H₁₄ClF₆NO

SMILES:

ClCCCCCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C14H14ClF6NO/c15-5-3-1-2-4-12(23)22-11-7-9(13(16,17)18)6-10(8-11)14(19,20)21/h6-8H,1-5H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7569 kcal/mol

Physical Properties
Molecular Weight: 361.713 g/mol	logS: -4.95258	SlogP: 6.0849	Reactive groups: 1

Topological Properties
Globularity: 0.0273152	Sterimol/B1: 2.85826	Sterimol/B2: 3.1137	Sterimol/B3: 4.42322
Sterimol/B4: 4.94213	Sterimol/L: 17.8468

Surface and Volume Properties
Accessible surface: 568.06	Positive charged surface: 230.99	Negative charged surface: 337.07	Volume: 275.375
Hydrophobic surface: 246.428	Hydrophilic surface: 321.632

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.