MMsINC Database Search


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MMsINC code: MMs01671766

Type: Neutral
Formula: C₁₆H₁₂F₂O₅

SMILES:

FC(F)Oc1ccc(cc1)C(=O)COC(=O)\C=C\c1occc1

InChI:

InChI=1/C16H12F2O5/c17-16(18)23-13-5-3-11(4-6-13)14(19)10-22-15(20)8-7-12-2-1-9-21-12/h1-9,16H,10H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.271 kcal/mol

Physical Properties
Molecular Weight: 322.263 g/mol	logS: -4.2575	SlogP: 3.7402	Reactive groups: 0

Topological Properties
Globularity: 0.0044697	Sterimol/B1: 2.63624	Sterimol/B2: 2.63991	Sterimol/B3: 3.42955
Sterimol/B4: 4.73051	Sterimol/L: 20.2396

Surface and Volume Properties
Accessible surface: 560.936	Positive charged surface: 264.078	Negative charged surface: 296.857	Volume: 275.375
Hydrophobic surface: 386.076	Hydrophilic surface: 174.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.