MMsINC Database Search


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MMsINC code: MMs00022845

Type: Neutral
Formula: C₈H₆F₂O₃

SMILES:

Fc1c(cccc1F)C(O)C(O)=O

InChI:

InChI=1/C8H6F2O3/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7266 kcal/mol

Physical Properties
Molecular Weight: 188.129 g/mol	logS: -1.7417	SlogP: 1.1783	Reactive groups: 0

Topological Properties
Globularity: 0.142592	Sterimol/B1: 2.48721	Sterimol/B2: 2.56248	Sterimol/B3: 3.46974
Sterimol/B4: 4.99612	Sterimol/L: 9.9855

Surface and Volume Properties
Accessible surface: 333.315	Positive charged surface: 153.805	Negative charged surface: 179.51	Volume: 146.375
Hydrophobic surface: 205.167	Hydrophilic surface: 128.148

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00022846
ALFAAESAR-ZINC02169773