MMsINC Database Search


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MMsINC code: MMs01299779

Type: Neutral
Formula: C₁₃H₁₂F₂O₄

SMILES:

FC(F)Oc1cc(ccc1)\C=C(/C(=O)C)\C(OC)=O

InChI:

InChI=1/C13H12F2O4/c1-8(16)11(12(17)18-2)7-9-4-3-5-10(6-9)19-13(14)15/h3-7,13H,1-2H3/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4185 kcal/mol

Physical Properties
Molecular Weight: 270.231 g/mol	logS: -2.75498	SlogP: 2.8533	Reactive groups: 1

Topological Properties
Globularity: 0.0669543	Sterimol/B1: 2.97101	Sterimol/B2: 3.54895	Sterimol/B3: 3.65033
Sterimol/B4: 5.54393	Sterimol/L: 14.2026

Surface and Volume Properties
Accessible surface: 467.81	Positive charged surface: 279.223	Negative charged surface: 188.587	Volume: 233
Hydrophobic surface: 325.84	Hydrophilic surface: 141.97

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.