MMsINC Database Search


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MMsINC code: MMs02544749

Type: Neutral
Formula: C₁₃H₈F₂O₂

SMILES:

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

InChI:

InChI=1/C13H8F2O2/c14-10-4-5-11(12(15)7-10)8-2-1-3-9(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)=42.5546 kcal/mol

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

Topological Properties
Globularity: 0.0507064	Sterimol/B1: 2.34535	Sterimol/B2: 2.47789	Sterimol/B3: 3.37493
Sterimol/B4: 6.15004	Sterimol/L: 13.5209

Surface and Volume Properties
Accessible surface: 418.362	Positive charged surface: 194.66	Negative charged surface: 218.666	Volume: 201.875
Hydrophobic surface: 321.62	Hydrophilic surface: 96.742

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

MMs02544750
OAKWOOD-ZINC02528961