MMsINC Database Search


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MMsINC code: MMs03462883

Type: Neutral
Formula: C₁₄H₁₅ClF₃NO₃

SMILES:

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

InChI:

InChI=1/C14H15ClF3NO3/c1-8(2)5-6-21-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(20)22-13/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1247 kcal/mol

Physical Properties
Molecular Weight: 337.725 g/mol	logS: -5.36149	SlogP: 5.4113	Reactive groups: 0

Topological Properties
Globularity: 0.190229	Sterimol/B1: 2.28233	Sterimol/B2: 4.37219	Sterimol/B3: 5.96092
Sterimol/B4: 6.8361	Sterimol/L: 12.5352

Surface and Volume Properties
Accessible surface: 520.316	Positive charged surface: 238.268	Negative charged surface: 282.048	Volume: 273.125
Hydrophobic surface: 312.754	Hydrophilic surface: 207.562

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.