MMsINC Database Search


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MMsINC code: MMs03801403

Type: Neutral
Formula: C₁₂H₁₀Cl₂F₃NO₂

SMILES:

Clc1cc2c(NC(OC2(CCCCl)C(F)(F)F)=O)cc1

InChI:

InChI=1/C12H10Cl2F3NO2/c13-5-1-4-11(12(15,16)17)8-6-7(14)2-3-9(8)18-10(19)20-11/h2-3,6H,1,4-5H2,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1013 kcal/mol

Physical Properties
Molecular Weight: 328.117 g/mol	logS: -4.77229	SlogP: 5.4101	Reactive groups: 1

Topological Properties
Globularity: 0.178091	Sterimol/B1: 2.66748	Sterimol/B2: 4.7416	Sterimol/B3: 4.76775
Sterimol/B4: 5.12681	Sterimol/L: 13.6179

Surface and Volume Properties
Accessible surface: 470.447	Positive charged surface: 166.341	Negative charged surface: 304.106	Volume: 243.25
Hydrophobic surface: 243.28	Hydrophilic surface: 227.167

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.