MMsINC Database Search


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

MMsINC code: MMs01417648

Type: Neutral
Formula: C₁₇H₁₃F₂NO₄

SMILES:

Fc1cccc(F)c1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C17H13F2NO4/c1-10(21)11-4-2-5-12(8-11)20-15(22)9-24-17(23)16-13(18)6-3-7-14(16)19/h2-8H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8217 kcal/mol

Physical Properties
Molecular Weight: 333.29 g/mol	logS: -4.66527	SlogP: 2.9629	Reactive groups: 0

Topological Properties
Globularity: 0.0424846	Sterimol/B1: 2.56248	Sterimol/B2: 3.76069	Sterimol/B3: 3.86254
Sterimol/B4: 7.30918	Sterimol/L: 16.7753

Surface and Volume Properties
Accessible surface: 578.874	Positive charged surface: 295.987	Negative charged surface: 282.887	Volume: 287.5
Hydrophobic surface: 455.454	Hydrophilic surface: 123.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.