MMsINC Database Search


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

MMsINC code: MMs03071122

Type: Neutral
Formula: C₁₈H₁₃F₂NO₃

SMILES:

Fc1cc(F)cc2c1nc(cc2C(O)=O)-c1ccccc1OCC

InChI:

InChI=1/C18H13F2NO3/c1-2-24-16-6-4-3-5-11(16)15-9-13(18(22)23)12-7-10(19)8-14(20)17(12)21-15/h3-9H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9688 kcal/mol

Physical Properties
Molecular Weight: 329.302 g/mol	logS: -5.30555	SlogP: 4.2769	Reactive groups: 0

Topological Properties
Globularity: 0.008757	Sterimol/B1: 2.23918	Sterimol/B2: 2.37754	Sterimol/B3: 2.38344
Sterimol/B4: 8.93642	Sterimol/L: 13.2342

Surface and Volume Properties
Accessible surface: 518.467	Positive charged surface: 287.915	Negative charged surface: 218.885	Volume: 289.5
Hydrophobic surface: 392.278	Hydrophilic surface: 126.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03071123
PUBCHEM-ZINC03756423