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MMsINC code: MMs02893821

Type: Neutral
Formula: C₉H₆ClF₃O₂

SMILES:

Clc1cc(C(F)(F)F)c(cc1)CC(O)=O

InChI:

InChI=1/C9H6ClF3O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1499 kcal/mol

Physical Properties
Molecular Weight: 238.592 g/mol	logS: -3.20659	SlogP: 3.29737	Reactive groups: 0

Topological Properties
Globularity: 0.131945	Sterimol/B1: 2.52687	Sterimol/B2: 3.0106	Sterimol/B3: 3.32156
Sterimol/B4: 6.15853	Sterimol/L: 11.8261

Surface and Volume Properties
Accessible surface: 372.374	Positive charged surface: 130.388	Negative charged surface: 241.986	Volume: 175.125
Hydrophobic surface: 204.064	Hydrophilic surface: 168.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02893822
PUBCHEM-ZINC02527765