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MMsINC code: MMs00856703

Type: Neutral
Formula: C₂₂H₂₀FNO₅

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1cc(O)c(cc1)C(OCC)=O

InChI:

InChI=1/C22H20FNO5/c1-2-29-22(28)18-10-7-17(13-20(18)25)24-16(9-12-21(26)27)8-11-19(24)14-3-5-15(23)6-4-14/h3-8,10-11,13,25H,2,9,12H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.58 kcal/mol

Physical Properties
Molecular Weight: 397.402 g/mol	logS: -4.64883	SlogP: 4.18287	Reactive groups: 0

Topological Properties
Globularity: 0.0937	Sterimol/B1: 2.45309	Sterimol/B2: 5.41749	Sterimol/B3: 6.86391
Sterimol/B4: 8.30823	Sterimol/L: 15.7381

Surface and Volume Properties
Accessible surface: 646.511	Positive charged surface: 381.047	Negative charged surface: 265.465	Volume: 363.75
Hydrophobic surface: 448.552	Hydrophilic surface: 197.959

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00856704
CHEMDIV-ZINC00664065