MMsINC Database Search


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MMsINC code: MMs03469308

Type: Neutral
Formula: C₁₃H₁₃ClF₃NO₃

SMILES:

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

InChI:

InChI=1/C13H13ClF3NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h4-5,7H,2-3,6H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3419 kcal/mol

Physical Properties
Molecular Weight: 323.698 g/mol	logS: -4.84627	SlogP: 5.1653	Reactive groups: 0

Topological Properties
Globularity: 0.170689	Sterimol/B1: 3.29662	Sterimol/B2: 4.68181	Sterimol/B3: 5.09729
Sterimol/B4: 5.57854	Sterimol/L: 12.5005

Surface and Volume Properties
Accessible surface: 504.2	Positive charged surface: 231.389	Negative charged surface: 272.81	Volume: 258.75
Hydrophobic surface: 313.124	Hydrophilic surface: 191.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.