MMsINC Database Search


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MMsINC code: MMs00051820

Type: Neutral
Formula: C₉H₈F₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1757 kcal/mol

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

Topological Properties
Globularity: 0.024442	Sterimol/B1: 2.51205	Sterimol/B2: 2.51511	Sterimol/B3: 3.2824
Sterimol/B4: 4.61047	Sterimol/L: 11.0351

Surface and Volume Properties
Accessible surface: 343.124	Positive charged surface: 176.445	Negative charged surface: 166.678	Volume: 152.5
Hydrophobic surface: 303.614	Hydrophilic surface: 39.51

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.