MMsINC Database Search


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MMsINC code: MMs01689325

Type: Neutral
Formula: C₁₈H₁₆F₂O₅

SMILES:

FC(F)Oc1ccc(cc1OC)\C=C\C(=O)c1cc(OC)c(O)cc1

InChI:

InChI=1/C18H16F2O5/c1-23-16-10-12(5-7-14(16)22)13(21)6-3-11-4-8-15(25-18(19)20)17(9-11)24-2/h3-10,18,22H,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.675 kcal/mol

Physical Properties
Molecular Weight: 350.317 g/mol	logS: -3.83657	SlogP: 4.3268	Reactive groups: 1

Topological Properties
Globularity: 0.00755088	Sterimol/B1: 2.00158	Sterimol/B2: 2.54384	Sterimol/B3: 2.73281
Sterimol/B4: 7.72284	Sterimol/L: 17.557

Surface and Volume Properties
Accessible surface: 601.745	Positive charged surface: 368.653	Negative charged surface: 233.092	Volume: 305.25
Hydrophobic surface: 413.676	Hydrophilic surface: 188.069

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.