MMsINC Database Search


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MMsINC code: MMs03537524

Type: Neutral
Formula: C₁₂H₇F₂NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8016 kcal/mol

Physical Properties
Molecular Weight: 283.186 g/mol	logS: -2.08301	SlogP: 2.029	Reactive groups: 1

Topological Properties
Globularity: 0.0182979	Sterimol/B1: 2.13944	Sterimol/B2: 2.6913	Sterimol/B3: 2.85714
Sterimol/B4: 6.62199	Sterimol/L: 13.5023

Surface and Volume Properties
Accessible surface: 428.489	Positive charged surface: 226.549	Negative charged surface: 201.941	Volume: 212.25
Hydrophobic surface: 171.465	Hydrophilic surface: 257.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs03537525
PUBCHEM-ZINC06091504