MMsINC Database Search


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MMsINC code: MMs01417681

Type: Neutral
Formula: C₁₆H₁₃F₂NO₃

SMILES:

Fc1cccc(F)c1C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C16H13F2NO3/c1-10-5-2-3-8-13(10)19-14(20)9-22-16(21)15-11(17)6-4-7-12(15)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6553 kcal/mol

Physical Properties
Molecular Weight: 305.28 g/mol	logS: -4.51347	SlogP: 3.06872	Reactive groups: 0

Topological Properties
Globularity: 0.0458987	Sterimol/B1: 1.99196	Sterimol/B2: 3.7264	Sterimol/B3: 3.90711
Sterimol/B4: 6.80331	Sterimol/L: 16.8316

Surface and Volume Properties
Accessible surface: 543.528	Positive charged surface: 280.818	Negative charged surface: 262.709	Volume: 270.125
Hydrophobic surface: 471.535	Hydrophilic surface: 71.993

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.