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MMsINC code: MMs03950245

Type: Neutral
Formula: C₁₃H₈F₂O₂

SMILES:

Fc1cc(cc(F)c1)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6367 kcal/mol

Physical Properties
Molecular Weight: 234.201 g/mol	logS: -4.37062	SlogP: 3.33	Reactive groups: 0

Topological Properties
Globularity: 4.6535e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10309	Sterimol/B3: 2.48985
Sterimol/B4: 5.24765	Sterimol/L: 14.0474

Surface and Volume Properties
Accessible surface: 412.399	Positive charged surface: 170.823	Negative charged surface: 230.505	Volume: 202.5
Hydrophobic surface: 318.468	Hydrophilic surface: 93.931

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

MMs03950246
TYGER-ZINC02513032