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MMsINC code: MMs03076715

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7122 kcal/mol

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

Topological Properties
Globularity: 0.156616	Sterimol/B1: 2.73692	Sterimol/B2: 4.97422	Sterimol/B3: 5.15238
Sterimol/B4: 6.48117	Sterimol/L: 13.1278

Surface and Volume Properties
Accessible surface: 530.853	Positive charged surface: 283.988	Negative charged surface: 246.865	Volume: 275.25
Hydrophobic surface: 291.752	Hydrophilic surface: 239.101

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

search links for this molecule:

Parent related molecule:

MMs03076714
PUBCHEM-ZINC03802317