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MMsINC code: MMs03019168

Type: Neutral
Formula: C₁₆H₁₂F₂O₃

SMILES:

Fc1cc(F)ccc1-c1ccc(cc1)C(=O)CCC(O)=O

InChI:

InChI=1/C16H12F2O3/c17-12-5-6-13(14(18)9-12)10-1-3-11(4-2-10)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4428 kcal/mol

Physical Properties
Molecular Weight: 290.265 g/mol	logS: -4.46581	SlogP: 3.6793	Reactive groups: 0

Topological Properties
Globularity: 0.0244187	Sterimol/B1: 2.25034	Sterimol/B2: 2.69268	Sterimol/B3: 3.31276
Sterimol/B4: 5.22048	Sterimol/L: 17.767

Surface and Volume Properties
Accessible surface: 503.859	Positive charged surface: 257.911	Negative charged surface: 240.661	Volume: 255.125
Hydrophobic surface: 375.421	Hydrophilic surface: 128.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03019169
PUBCHEM-ZINC03602059