MMsINC Database Search


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MMsINC code: MMs00489781

Type: Neutral
Formula: C₁₂H₁₃FO₂

SMILES:

Fc1ccc(cc1)C(O)C#CC(O)(C)C

InChI:

InChI=1/C12H13FO2/c1-12(2,15)8-7-11(14)9-3-5-10(13)6-4-9/h3-6,11,14-15H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.231 kcal/mol

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

Topological Properties
Globularity: 0.161005	Sterimol/B1: 3.34494	Sterimol/B2: 3.5778	Sterimol/B3: 3.74276
Sterimol/B4: 4.2861	Sterimol/L: 12.9295

Surface and Volume Properties
Accessible surface: 440.53	Positive charged surface: 244.396	Negative charged surface: 196.134	Volume: 203
Hydrophobic surface: 301.456	Hydrophilic surface: 139.074

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.