MMsINC Database Search


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MMsINC code: MMs01342605

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C17H16FNO3/c1-12(13-6-3-2-4-7-13)19-16(20)11-22-17(21)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.758 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.32927	SlogP: 2.9554	Reactive groups: 0

Topological Properties
Globularity: 0.0391814	Sterimol/B1: 2.19901	Sterimol/B2: 2.74508	Sterimol/B3: 5.24302
Sterimol/B4: 5.53262	Sterimol/L: 18.2649

Surface and Volume Properties
Accessible surface: 564.523	Positive charged surface: 309.125	Negative charged surface: 255.398	Volume: 284.5
Hydrophobic surface: 465.119	Hydrophilic surface: 99.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.