MMsINC Database Search


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MMsINC code: MMs00054961

Type: Neutral
Formula: C₉H₈F₂O

SMILES:

Fc1c(C(=O)C)c(F)ccc1C

InChI:

InChI=1/C9H8F2O/c1-5-3-4-7(10)8(6(2)12)9(5)11/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4739 kcal/mol

Physical Properties
Molecular Weight: 170.158 g/mol	logS: -2.44758	SlogP: 2.47582	Reactive groups: 0

Topological Properties
Globularity: 0.0813666	Sterimol/B1: 2.34889	Sterimol/B2: 2.58376	Sterimol/B3: 3.57842
Sterimol/B4: 5.76586	Sterimol/L: 10.5765

Surface and Volume Properties
Accessible surface: 344.048	Positive charged surface: 168.697	Negative charged surface: 175.351	Volume: 152.875
Hydrophobic surface: 305.981	Hydrophilic surface: 38.067

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.