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MMsINC code: MMs01208969

Type: Neutral
Formula: C₁₈H₁₃ClF₃NO₂

SMILES:

Clc1cc2c([nH]cc2C(CC(O)=O)c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H13ClF3NO2/c19-12-4-5-16-14(7-12)15(9-23-16)13(8-17(24)25)10-2-1-3-11(6-10)18(20,21)22/h1-7,9,13,23H,8H2,(H,24,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7809 kcal/mol

Physical Properties
Molecular Weight: 367.754 g/mol	logS: -5.02087	SlogP: 5.7582	Reactive groups: 0

Topological Properties
Globularity: 0.271893	Sterimol/B1: 2.49241	Sterimol/B2: 4.77332	Sterimol/B3: 5.80553
Sterimol/B4: 7.09084	Sterimol/L: 13.7196

Surface and Volume Properties
Accessible surface: 560	Positive charged surface: 223.03	Negative charged surface: 332.763	Volume: 303
Hydrophobic surface: 334.882	Hydrophilic surface: 225.118

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01208970
COMGENEX-ZINC06776717