MMsINC Database Search


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MMsINC code: MMs00020325

Type: Neutral
Formula: C₈H₆F₂O

SMILES:

Fc1c(cccc1F)C(=O)C

InChI:

InChI=1/C8H6F2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0259 kcal/mol

Physical Properties
Molecular Weight: 156.131 g/mol	logS: -2.28711	SlogP: 2.1674	Reactive groups: 0

Topological Properties
Globularity: 0.019879	Sterimol/B1: 2.37452	Sterimol/B2: 2.37559	Sterimol/B3: 3.72944
Sterimol/B4: 4.34044	Sterimol/L: 10.1194

Surface and Volume Properties
Accessible surface: 309.187	Positive charged surface: 147.43	Negative charged surface: 161.757	Volume: 134.25
Hydrophobic surface: 272.22	Hydrophilic surface: 36.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.