MMsINC Database Search


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

MMsINC code: MMs00760689

Type: Ionized
Formula: C₁₉H₁₃F₂O₅-

SMILES:

Fc1cc(F)ccc1COc1cc2OC(=O)C(CC(=O)[O-])=C(c2cc1)C

InChI:

InChI=1/C19H14F2O5/c1-10-14-5-4-13(25-9-11-2-3-12(20)6-16(11)21)7-17(14)26-19(24)15(10)8-18(22)23/h2-7H,8-9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8897 kcal/mol

Physical Properties
Molecular Weight: 359.304 g/mol	logS: -5.65744	SlogP: 2.6427	Reactive groups: 0

Topological Properties
Globularity: 0.0254384	Sterimol/B1: 2.26302	Sterimol/B2: 3.1796	Sterimol/B3: 3.46295
Sterimol/B4: 6.43248	Sterimol/L: 18.7585

Surface and Volume Properties
Accessible surface: 570.227	Positive charged surface: 270.779	Negative charged surface: 299.448	Volume: 307
Hydrophobic surface: 424.444	Hydrophilic surface: 145.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00760688
CHEMBRIDGE-ZINC04045082