MMsINC Database Search


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MMsINC code: MMs03801417

Type: Neutral
Formula: C₁₄H₉ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(C#CC2(O)CC2)C(F)(F)F)=O)cc1

InChI:

InChI=1/C14H9ClF3NO3/c15-8-1-2-10-9(7-8)13(14(16,17)18,22-11(20)19-10)6-5-12(21)3-4-12/h1-2,7,21H,3-4H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4538 kcal/mol

Physical Properties
Molecular Weight: 331.677 g/mol	logS: -4.88155	SlogP: 3.91941	Reactive groups: 0

Topological Properties
Globularity: 0.126491	Sterimol/B1: 3.15819	Sterimol/B2: 4.00307	Sterimol/B3: 4.47899
Sterimol/B4: 7.43513	Sterimol/L: 12.9974

Surface and Volume Properties
Accessible surface: 499.903	Positive charged surface: 190.393	Negative charged surface: 309.51	Volume: 255.375
Hydrophobic surface: 245.683	Hydrophilic surface: 254.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.