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CHEMBLOCK-ZINC04632222

MMsINC code: MMs00567304

Type: Ionized
Formula: C₂₁H₂₂FN₂O₅+

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CC[NH2+]CCO)C(=O)C=1O)c1cc(O)ccc1

InChI:

InChI=1/C21H21FN2O5/c22-15-6-4-13(5-7-15)19(27)17-18(14-2-1-3-16(26)12-14)24(21(29)20(17)28)10-8-23-9-11-25/h1-7,12,18,23,25-26,28H,8-11H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4454 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.414 g/mol	logS: -3.33564	SlogP: 0.7608	Reactive groups: 1

Topological Properties
Globularity: 0.153763	Sterimol/B1: 2.47735	Sterimol/B2: 3.73758	Sterimol/B3: 6.32167
Sterimol/B4: 7.68221	Sterimol/L: 16.8495

Surface and Volume Properties
Accessible surface: 650.024	Positive charged surface: 411.311	Negative charged surface: 238.712	Volume: 370.875
Hydrophobic surface: 426.048	Hydrophilic surface: 223.976

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs00567299
CHEMBLOCK-ZINC04632222