MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01420419

Type: Neutral
Formula: C₁₇H₁₅F₂NO₃

SMILES:

Fc1cccc(F)c1NC(=O)COC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C17H15F2NO3/c1-10-6-11(2)8-12(7-10)17(22)23-9-15(21)20-16-13(18)4-3-5-14(16)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)=91.4251 kcal/mol

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

Topological Properties
Globularity: 0.0381917	Sterimol/B1: 1.969	Sterimol/B2: 3.83291	Sterimol/B3: 3.8958
Sterimol/B4: 7.39119	Sterimol/L: 17.8273

Surface and Volume Properties
Accessible surface: 573.766	Positive charged surface: 313.479	Negative charged surface: 260.287	Volume: 287.875
Hydrophobic surface: 488.844	Hydrophilic surface: 84.922

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.