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MMsINC code: MMs03217140

Type: Neutral
Formula: C₁₄H₉ClF₃NO₃

SMILES:

Clc1cc(ccc1Oc1cc(C(O)=O)c(N)cc1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5185 kcal/mol

Physical Properties
Molecular Weight: 331.677 g/mol	logS: -4.64871	SlogP: 4.743	Reactive groups: 0

Topological Properties
Globularity: 0.110157	Sterimol/B1: 2.92721	Sterimol/B2: 3.44652	Sterimol/B3: 5.13555
Sterimol/B4: 5.42886	Sterimol/L: 14.2565

Surface and Volume Properties
Accessible surface: 504.227	Positive charged surface: 205.894	Negative charged surface: 298.333	Volume: 252.5
Hydrophobic surface: 264.22	Hydrophilic surface: 240.007

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03217141
PUBCHEM-ZINC05161689