MMsINC Database Search


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MMsINC code: MMs03950249

Type: Neutral
Formula: C₁₃H₈F₂O₂

SMILES:

Fc1cc(ccc1F)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H8F2O2/c14-11-6-5-10(7-12(11)15)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)=56.8878 kcal/mol

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

Topological Properties
Globularity: 3.95509e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10277	Sterimol/B3: 2.50015
Sterimol/B4: 5.0263	Sterimol/L: 14.3307

Surface and Volume Properties
Accessible surface: 410.077	Positive charged surface: 173.122	Negative charged surface: 225.884	Volume: 201.625
Hydrophobic surface: 316.146	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

MMs03950250
TYGER-ZINC02513039