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MMsINC code: MMs03070377

Type: Ionized
Formula: C₂₂H₂₁FNO₃-

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cc(OC3CCCCC3)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C22H22FNO3/c23-15-8-6-14(7-9-15)22-19(13-21(25)26)18-12-17(10-11-20(18)24-22)27-16-4-2-1-3-5-16/h6-12,16,24H,1-5,13H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9515 kcal/mol

Physical Properties
Molecular Weight: 366.412 g/mol	logS: -6.17778	SlogP: 3.97787	Reactive groups: 0

Topological Properties
Globularity: 0.0424082	Sterimol/B1: 2.67245	Sterimol/B2: 4.05602	Sterimol/B3: 4.56383
Sterimol/B4: 5.68684	Sterimol/L: 18.1936

Surface and Volume Properties
Accessible surface: 609.274	Positive charged surface: 363.719	Negative charged surface: 241.1	Volume: 346.875
Hydrophobic surface: 521.145	Hydrophilic surface: 88.129

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03070376
PUBCHEM-ZINC03752657