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MMsINC code: MMs00810551

Type: Neutral
Formula: C₂₂H₂₂FNO₄

SMILES:

Fc1ccc(cc1)C1N(CCCC)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H22FNO4/c1-3-4-13-24-19(14-5-9-16(23)10-6-14)18(21(26)22(24)27)20(25)15-7-11-17(28-2)12-8-15/h5-12,19,26H,3-4,13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.253 kcal/mol

Physical Properties
Molecular Weight: 383.419 g/mol	logS: -5.25216	SlogP: 4.3082	Reactive groups: 1

Topological Properties
Globularity: 0.169027	Sterimol/B1: 3.11841	Sterimol/B2: 4.14325	Sterimol/B3: 6.48825
Sterimol/B4: 6.6028	Sterimol/L: 17.1074

Surface and Volume Properties
Accessible surface: 630.72	Positive charged surface: 394.023	Negative charged surface: 236.697	Volume: 360.625
Hydrophobic surface: 492.237	Hydrophilic surface: 138.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00810552
CHEMBRIDGE-ZINC04907067