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MMsINC code: MMs01839461

Type: Neutral
Formula: C₂₀H₁₈FNO₄

SMILES:

Fc1cc(ccc1)\C=C\1/Oc2c(ccc(O)c2CN2CCOCC2)C/1=O

InChI:

InChI=1/C20H18FNO4/c21-14-3-1-2-13(10-14)11-18-19(24)15-4-5-17(23)16(20(15)26-18)12-22-6-8-25-9-7-22/h1-5,10-11,23H,6-9,12H2/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.357 kcal/mol

Physical Properties
Molecular Weight: 355.365 g/mol	logS: -4.64445	SlogP: 3.2461	Reactive groups: 1

Topological Properties
Globularity: 0.129497	Sterimol/B1: 2.30357	Sterimol/B2: 4.41917	Sterimol/B3: 5.38354
Sterimol/B4: 7.79651	Sterimol/L: 14.0668

Surface and Volume Properties
Accessible surface: 566.294	Positive charged surface: 357.241	Negative charged surface: 209.053	Volume: 321.625
Hydrophobic surface: 461.287	Hydrophilic surface: 105.007

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

MMs01839462
IBS-ZINC02348043