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MMsINC code: MMs02550512

Type: Neutral
Formula: C₁₂H₁₃FO₃

SMILES:

Fc1ccc(cc1)C(=O)CC(CC(O)=O)C

InChI:

InChI=1/C12H13FO3/c1-8(7-12(15)16)6-11(14)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2765 kcal/mol

Physical Properties
Molecular Weight: 224.231 g/mol	logS: -2.46144	SlogP: 2.5093	Reactive groups: 0

Topological Properties
Globularity: 0.0394694	Sterimol/B1: 2.44707	Sterimol/B2: 2.49413	Sterimol/B3: 3.57366
Sterimol/B4: 5.1538	Sterimol/L: 15.0229

Surface and Volume Properties
Accessible surface: 432.285	Positive charged surface: 241.439	Negative charged surface: 190.846	Volume: 208
Hydrophobic surface: 298.616	Hydrophilic surface: 133.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02550513
OAKWOOD-ZINC04264475