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MMsINC code: MMs00697356

Type: Neutral
Formula: C₂₃H₂₄F₃NO₄

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2CN(CCCC)C)C(=O)C=1c1ccccc1OC

InChI:

InChI=1/C23H24F3NO4/c1-4-5-12-27(2)13-16-17(28)11-10-15-20(29)19(14-8-6-7-9-18(14)30-3)22(23(24,25)26)31-21(15)16/h6-11,28H,4-5,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.89 kcal/mol

Physical Properties
Molecular Weight: 435.442 g/mol	logS: -6.24515	SlogP: 5.8677	Reactive groups: 1

Topological Properties
Globularity: 0.114251	Sterimol/B1: 2.15893	Sterimol/B2: 4.37207	Sterimol/B3: 4.96071
Sterimol/B4: 10.0423	Sterimol/L: 16.8492

Surface and Volume Properties
Accessible surface: 684.35	Positive charged surface: 451.691	Negative charged surface: 232.659	Volume: 390.875
Hydrophobic surface: 512.477	Hydrophilic surface: 171.873

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00697357
CHEMBRIDGE-ZINC01782080