MMsINC Database Search


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MMsINC code: MMs01501668

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccccc1C(=O)Nc1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C17H16FNO3/c1-11(2)22-17(21)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)18/h3-11H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1987 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.686	SlogP: 3.6432	Reactive groups: 0

Topological Properties
Globularity: 0.0261091	Sterimol/B1: 2.214	Sterimol/B2: 3.73655	Sterimol/B3: 3.93946
Sterimol/B4: 4.90016	Sterimol/L: 18.7126

Surface and Volume Properties
Accessible surface: 559.413	Positive charged surface: 316.388	Negative charged surface: 243.025	Volume: 285.625
Hydrophobic surface: 452.184	Hydrophilic surface: 107.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.