MMsINC Database Search


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MMsINC code: MMs02548702

Type: Neutral
Formula: C₁₂H₁₁FO₄

SMILES:

Fc1ccc(cc1)C(=O)C(C(=O)C)C(OC)=O

InChI:

InChI=1/C12H11FO4/c1-7(14)10(12(16)17-2)11(15)8-3-5-9(13)6-4-8/h3-6,10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7279 kcal/mol

Physical Properties
Molecular Weight: 238.214 g/mol	logS: -2.48813	SlogP: 1.3866	Reactive groups: 0

Topological Properties
Globularity: 0.0803121	Sterimol/B1: 2.1316	Sterimol/B2: 3.28357	Sterimol/B3: 3.58802
Sterimol/B4: 6.18459	Sterimol/L: 13.836

Surface and Volume Properties
Accessible surface: 433.099	Positive charged surface: 241.958	Negative charged surface: 191.141	Volume: 212.25
Hydrophobic surface: 349.828	Hydrophilic surface: 83.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.