MMsINC Database Search


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MMsINC code: MMs00748742

Type: Neutral
Formula: C₁₃H₉Cl₂F₆NO

SMILES:

ClC1(Cl)CC1(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI:

InChI=1/C13H9Cl2F6NO/c1-10(5-11(10,14)15)9(23)22-8-3-6(12(16,17)18)2-7(4-8)13(19,20)21/h2-4H,5H2,1H3,(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6469 kcal/mol

Physical Properties
Molecular Weight: 380.115 g/mol	logS: -5.59545	SlogP: 6.2895	Reactive groups: 1

Topological Properties
Globularity: 0.0885404	Sterimol/B1: 2.29783	Sterimol/B2: 3.87664	Sterimol/B3: 5.77517
Sterimol/B4: 6.1248	Sterimol/L: 13.8211

Surface and Volume Properties
Accessible surface: 523.32	Positive charged surface: 124.407	Negative charged surface: 398.913	Volume: 269.625
Hydrophobic surface: 157.908	Hydrophilic surface: 365.412

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.