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PUBCHEM-ZINC03766484

MMsINC code: MMs03074927

Type: Ionized
Formula: C₂₂H₂₄FN₂O₅+

SMILES:

Fc1ccccc1C1N(CC[NH2+]CCO)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H23FN2O5/c1-30-15-8-6-14(7-9-15)20(27)18-19(16-4-2-3-5-17(16)23)25(22(29)21(18)28)12-10-24-11-13-26/h2-9,19,24,26,28H,10-13H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7094 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.441 g/mol	logS: -3.74797	SlogP: 1.0638	Reactive groups: 1

Topological Properties
Globularity: 0.175495	Sterimol/B1: 2.20932	Sterimol/B2: 4.45928	Sterimol/B3: 6.6228
Sterimol/B4: 7.61729	Sterimol/L: 18.0233

Surface and Volume Properties
Accessible surface: 675.928	Positive charged surface: 460.91	Negative charged surface: 215.018	Volume: 386.875
Hydrophobic surface: 492.457	Hydrophilic surface: 183.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03074922
PUBCHEM-ZINC03766484