MMsINC Database Search


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MMsINC code: MMs00755138

Type: Neutral
Formula: C₁₂H₁₄FNO₃

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C12H14FNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0183 kcal/mol

Physical Properties
Molecular Weight: 239.246 g/mol	logS: -2.55258	SlogP: 1.6647	Reactive groups: 0

Topological Properties
Globularity: 0.0720291	Sterimol/B1: 2.28752	Sterimol/B2: 3.88714	Sterimol/B3: 3.91277
Sterimol/B4: 4.56119	Sterimol/L: 13.6427

Surface and Volume Properties
Accessible surface: 443.05	Positive charged surface: 243.558	Negative charged surface: 199.492	Volume: 219.75
Hydrophobic surface: 299.996	Hydrophilic surface: 143.054

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00755139
CHEMBRIDGE-ZINC03866354