MMsINC Database Search


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MMsINC code: MMs01420329

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1ccc(F)cc1NC(=O)COC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H15F2NO3/c1-10-5-11(2)7-12(6-10)17(22)23-9-16(21)20-15-8-13(18)3-4-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6388 kcal/mol

Physical Properties
Molecular Weight: 319.307 g/mol	logS: -5.30084	SlogP: 3.37714	Reactive groups: 0

Topological Properties
Globularity: 0.0139286	Sterimol/B1: 1.969	Sterimol/B2: 2.47468	Sterimol/B3: 2.96829
Sterimol/B4: 7.34621	Sterimol/L: 17.8182

Surface and Volume Properties
Accessible surface: 574.554	Positive charged surface: 315.492	Negative charged surface: 259.061	Volume: 286.5
Hydrophobic surface: 494.687	Hydrophilic surface: 79.867

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.