MMsINC Database Search


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MMsINC code: MMs00382365

Type: Neutral
Formula: C₁₁H₁₀Cl₂F₃NO

SMILES:

ClC(C(Cl)C)C(=O)Nc1ccccc1C(F)(F)F

InChI:

InChI=1/C11H10Cl2F3NO/c1-6(12)9(13)10(18)17-8-5-3-2-4-7(8)11(14,15)16/h2-6,9H,1H3,(H,17,18)/t6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7911 kcal/mol

Physical Properties
Molecular Weight: 300.107 g/mol	logS: -4.50129	SlogP: 5.0299	Reactive groups: 1

Topological Properties
Globularity: 0.0479876	Sterimol/B1: 3.50635	Sterimol/B2: 4.2006	Sterimol/B3: 4.21546
Sterimol/B4: 4.66232	Sterimol/L: 13.2267

Surface and Volume Properties
Accessible surface: 456.873	Positive charged surface: 155.018	Negative charged surface: 301.855	Volume: 232.25
Hydrophobic surface: 210.758	Hydrophilic surface: 246.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.