MMsINC Database Search


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MMsINC code: MMs03950247

Type: Neutral
Formula: C₁₃H₈F₂O₂

SMILES:

Fc1cc(ccc1F)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H8F2O2/c14-11-5-4-9(7-12(11)15)8-2-1-3-10(6-8)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)=55.0637 kcal/mol

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

Topological Properties
Globularity: 7.8286e-07	Sterimol/B1: 2.09776	Sterimol/B2: 2.10241	Sterimol/B3: 2.52079
Sterimol/B4: 6.44974	Sterimol/L: 13.5328

Surface and Volume Properties
Accessible surface: 413.103	Positive charged surface: 172.961	Negative charged surface: 229.07	Volume: 202.125
Hydrophobic surface: 316.547	Hydrophilic surface: 96.556

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

MMs03950248
TYGER-ZINC02513038