MMsINC Database Search


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MMsINC code: MMs02676379

Type: Neutral
Formula: C₈H₈F₂O

SMILES:

Fc1cccc(F)c1C(O)C

InChI:

InChI=1/C8H8F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-5,11H,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7353 kcal/mol

Physical Properties
Molecular Weight: 158.147 g/mol	logS: -2.07307	SlogP: 2.1136	Reactive groups: 0

Topological Properties
Globularity: 0.131459	Sterimol/B1: 2.23096	Sterimol/B2: 3.83227	Sterimol/B3: 3.92439
Sterimol/B4: 4.09181	Sterimol/L: 10.0304

Surface and Volume Properties
Accessible surface: 324.039	Positive charged surface: 176.168	Negative charged surface: 147.871	Volume: 140.375
Hydrophobic surface: 257.916	Hydrophilic surface: 66.123

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