MMsINC Database Search


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MMsINC code: MMs00494207

Type: Neutral
Formula: C₁₂H₁₃FO₂

SMILES:

Fc1ccccc1C(O)C#CC(O)(C)C

InChI:

InChI=1/C12H13FO2/c1-12(2,15)8-7-11(14)9-5-3-4-6-10(9)13/h3-6,11,14-15H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0166 kcal/mol

Physical Properties
Molecular Weight: 208.232 g/mol	logS: -2.831	SlogP: 1.72891	Reactive groups: 0

Topological Properties
Globularity: 0.137637	Sterimol/B1: 3.5367	Sterimol/B2: 3.7656	Sterimol/B3: 3.7992
Sterimol/B4: 4.52113	Sterimol/L: 12.7013

Surface and Volume Properties
Accessible surface: 438.46	Positive charged surface: 249.085	Negative charged surface: 189.376	Volume: 205.625
Hydrophobic surface: 302.516	Hydrophilic surface: 135.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.