MMsINC Database Search


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MMsINC code: MMs01362950

Type: Neutral
Formula: C₁₆H₁₃F₂NO₃

SMILES:

Fc1ccccc1CC(OCC(=O)Nc1cc(F)ccc1)=O

InChI:

InChI=1/C16H13F2NO3/c17-12-5-3-6-13(9-12)19-15(20)10-22-16(21)8-11-4-1-2-7-14(11)18/h1-7,9H,8,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5474 kcal/mol

Physical Properties
Molecular Weight: 305.28 g/mol	logS: -4.41447	SlogP: 2.68917	Reactive groups: 1

Topological Properties
Globularity: 0.0365258	Sterimol/B1: 2.71509	Sterimol/B2: 2.90569	Sterimol/B3: 4.42636
Sterimol/B4: 4.79995	Sterimol/L: 18.4829

Surface and Volume Properties
Accessible surface: 545.498	Positive charged surface: 295.254	Negative charged surface: 250.244	Volume: 269.125
Hydrophobic surface: 464.997	Hydrophilic surface: 80.501

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.