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MMsINC code: MMs02139031

Type: Neutral
Formula: C₁₂H₁₁FO₃

SMILES:

Fc1c(C)c(ccc1C)C(=O)\C=C\C(O)=O

InChI:

InChI=1/C12H11FO3/c1-7-3-4-9(8(2)12(7)13)10(14)5-6-11(15)16/h3-6H,1-2H3,(H,15,16)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8072 kcal/mol

Physical Properties
Molecular Weight: 222.215 g/mol	logS: -2.80737	SlogP: 2.26604	Reactive groups: 1

Topological Properties
Globularity: 0.0115594	Sterimol/B1: 2.49568	Sterimol/B2: 2.51927	Sterimol/B3: 2.92366
Sterimol/B4: 5.83594	Sterimol/L: 14.355

Surface and Volume Properties
Accessible surface: 424.303	Positive charged surface: 226.079	Negative charged surface: 198.224	Volume: 203
Hydrophobic surface: 296.713	Hydrophilic surface: 127.59

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02139032
MAYBRIDGE-ZINC00139117