MMsINC Database Search


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MMsINC code: MMs03537525

Type: Ionized
Formula: C₁₂H₆F₂NO₅-

SMILES:

FC(F)N1C=C(C(=O)[O-])C(=O)c2c1cc1OCOc1c2

InChI:

InChI=1/C12H7F2NO5/c13-12(14)15-3-6(11(17)18)10(16)5-1-8-9(2-7(5)15)20-4-19-8/h1-3,12H,4H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8292 kcal/mol

Physical Properties
Molecular Weight: 282.178 g/mol	logS: -2.34346	SlogP: 0.6943	Reactive groups: 1

Topological Properties
Globularity: 0.0264975	Sterimol/B1: 2.58689	Sterimol/B2: 2.89824	Sterimol/B3: 3.00013
Sterimol/B4: 6.28983	Sterimol/L: 13.0777

Surface and Volume Properties
Accessible surface: 419.466	Positive charged surface: 187.683	Negative charged surface: 231.783	Volume: 211
Hydrophobic surface: 170.85	Hydrophilic surface: 248.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03537524
PUBCHEM-ZINC06091504