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MMsINC code: MMs03725748

Type: Ionized
Formula: C₁₄H₁₃ClF₃N₂O₂+

SMILES:

Clc1cc2c(NC(OC2(C#CC[NH+](C)C)C(F)(F)F)=O)cc1

InChI:

InChI=1/C14H12ClF3N2O2/c1-20(2)7-3-6-13(14(16,17)18)10-8-9(15)4-5-11(10)19-12(21)22-13/h4-5,8H,7H2,1-2H3,(H,19,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9558 kcal/mol

Physical Properties
Molecular Weight: 333.717 g/mol	logS: -4.40521	SlogP: 2.53901	Reactive groups: 0

Topological Properties
Globularity: 0.161917	Sterimol/B1: 3.3322	Sterimol/B2: 4.73626	Sterimol/B3: 4.91953
Sterimol/B4: 5.90337	Sterimol/L: 12.8645

Surface and Volume Properties
Accessible surface: 526.442	Positive charged surface: 277.256	Negative charged surface: 249.185	Volume: 274.875
Hydrophobic surface: 282.891	Hydrophilic surface: 243.551

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

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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Parent related molecule:

MMs03725747
PUBCHEM-ZINC06426207