MMsINC Database Search


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MMsINC code: MMs03342209

Type: Neutral
Formula: C₁₂H₉ClF₇NO

SMILES:

Clc1cc(ccc1)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F

InChI:

InChI=1/C12H9ClF7NO/c13-8-3-1-2-7(6-8)4-5-21-9(22)10(14,15)11(16,17)12(18,19)20/h1-3,6H,4-5H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9117 kcal/mol

Physical Properties
Molecular Weight: 351.649 g/mol	logS: -4.81644	SlogP: 5.09127	Reactive groups: 1

Topological Properties
Globularity: 0.0520923	Sterimol/B1: 2.60414	Sterimol/B2: 2.91812	Sterimol/B3: 3.79775
Sterimol/B4: 5.97361	Sterimol/L: 16.0766

Surface and Volume Properties
Accessible surface: 508.266	Positive charged surface: 156.709	Negative charged surface: 351.557	Volume: 248
Hydrophobic surface: 272.737	Hydrophilic surface: 235.529

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.