MMsINC Database Search


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MMsINC code: MMs01378348

Type: Neutral
Formula: C₁₈H₁₄F₂O₅

SMILES:

Fc1cc(ccc1F)C(=O)COC(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C18H14F2O5/c1-24-17-8-11(2-6-15(17)21)3-7-18(23)25-10-16(22)12-4-5-13(19)14(20)9-12/h2-9,21H,10H2,1H3/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9185 kcal/mol

Physical Properties
Molecular Weight: 348.301 g/mol	logS: -4.65007	SlogP: 3.1183	Reactive groups: 0

Topological Properties
Globularity: 0.00346323	Sterimol/B1: 2.071	Sterimol/B2: 2.36604	Sterimol/B3: 2.4037
Sterimol/B4: 6.91923	Sterimol/L: 19.8255

Surface and Volume Properties
Accessible surface: 605.54	Positive charged surface: 325.763	Negative charged surface: 279.777	Volume: 303.5
Hydrophobic surface: 465.605	Hydrophilic surface: 139.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.