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PUBCHEM-ZINC03766484

MMsINC code: MMs03074930

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/h2-9,18-19,24,26H,10-13H2,1H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9367 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.441 g/mol	logS: -3.64631	SlogP: 0.437	Reactive groups: 0

Topological Properties
Globularity: 0.0808122	Sterimol/B1: 2.2205	Sterimol/B2: 5.62436	Sterimol/B3: 5.80097
Sterimol/B4: 5.97748	Sterimol/L: 20.1265

Surface and Volume Properties
Accessible surface: 677.622	Positive charged surface: 454.296	Negative charged surface: 223.326	Volume: 388.25
Hydrophobic surface: 492.359	Hydrophilic surface: 185.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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