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MMsINC code: MMs01965062

Type: Ionized
Formula: C₂₁H₂₁FNO₄+

SMILES:

Fc1ccc(cc1)\C=C/1\Oc2c(C\1=O)c(cc(O)c2C[NH+]1CCOCC1)C

InChI:

InChI=1/C21H20FNO4/c1-13-10-17(24)16(12-23-6-8-26-9-7-23)21-19(13)20(25)18(27-21)11-14-2-4-15(22)5-3-14/h2-5,10-11,24H,6-9,12H2,1H3/p+1/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6278 kcal/mol

Physical Properties
Molecular Weight: 370.4 g/mol	logS: -5.09398	SlogP: 2.13742	Reactive groups: 1

Topological Properties
Globularity: 0.0991046	Sterimol/B1: 2.08368	Sterimol/B2: 3.60559	Sterimol/B3: 4.23671
Sterimol/B4: 10.6889	Sterimol/L: 14.4277

Surface and Volume Properties
Accessible surface: 622.982	Positive charged surface: 424.716	Negative charged surface: 198.266	Volume: 344.375
Hydrophobic surface: 527.952	Hydrophilic surface: 95.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01965061
IBS-ZINC06669697