MMsINC Database Search


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MMsINC code: MMs00997565

Type: Neutral
Formula: C₁₆H₁₃F₂NO₃

SMILES:

Fc1ccc(cc1)C(=O)NCCOC(=O)c1ccc(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5685 kcal/mol

Physical Properties
Molecular Weight: 305.28 g/mol	logS: -4.29704	SlogP: 2.5516	Reactive groups: 0

Topological Properties
Globularity: 0.0638475	Sterimol/B1: 2.69778	Sterimol/B2: 4.04907	Sterimol/B3: 4.56896
Sterimol/B4: 5.11604	Sterimol/L: 15.9532

Surface and Volume Properties
Accessible surface: 541.2	Positive charged surface: 285.788	Negative charged surface: 255.412	Volume: 269.625
Hydrophobic surface: 466.47	Hydrophilic surface: 74.73

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.