MMsINC Database Search


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MMsINC code: MMs02686162

Type: Neutral
Formula: C₁₁H₁₁Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(=O)Nc1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C11H11Cl3N2O2/c1-2-9(17)15-7-4-3-5-8(6-7)16-10(18)11(12,13)14/h3-6H,2H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5006 kcal/mol

Physical Properties
Molecular Weight: 309.58 g/mol	logS: -4.40595	SlogP: 3.7637	Reactive groups: 0

Topological Properties
Globularity: 0.0289571	Sterimol/B1: 3.26523	Sterimol/B2: 3.4318	Sterimol/B3: 4.29615
Sterimol/B4: 4.9274	Sterimol/L: 16.5975

Surface and Volume Properties
Accessible surface: 504.558	Positive charged surface: 210.789	Negative charged surface: 293.769	Volume: 250.375
Hydrophobic surface: 234.691	Hydrophilic surface: 269.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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.