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MMsINC code: MMs00998236

Type: Ionized
Formula: C₂₂H₁₉FNO₄-

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C22H20FNO4/c1-2-28-22(27)16-5-9-18(10-6-16)24-19(12-14-21(25)26)11-13-20(24)15-3-7-17(23)8-4-15/h3-11,13H,2,12,14H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5399 kcal/mol

Physical Properties
Molecular Weight: 380.395 g/mol	logS: -5.27123	SlogP: 3.14257	Reactive groups: 0

Topological Properties
Globularity: 0.103545	Sterimol/B1: 2.53484	Sterimol/B2: 4.61058	Sterimol/B3: 7.33474
Sterimol/B4: 7.81953	Sterimol/L: 15.6531

Surface and Volume Properties
Accessible surface: 644.385	Positive charged surface: 361.787	Negative charged surface: 282.597	Volume: 357
Hydrophobic surface: 481.376	Hydrophilic surface: 163.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00998235
CHEMDIV-ZINC06246734