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CHEMBLOCK-ZINC04626048

MMsINC code: MMs00565929

Type: Neutral
Formula: C₂₂H₂₃FN₂O₅

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCNCCO)C(=O)C=1O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.997 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.433 g/mol	logS: -3.77236	SlogP: 2.09	Reactive groups: 1

Topological Properties
Globularity: 0.149695	Sterimol/B1: 2.46686	Sterimol/B2: 4.5078	Sterimol/B3: 4.80392
Sterimol/B4: 9.52634	Sterimol/L: 17.0879

Surface and Volume Properties
Accessible surface: 678.11	Positive charged surface: 443.201	Negative charged surface: 234.909	Volume: 380.75
Hydrophobic surface: 493.439	Hydrophilic surface: 184.671

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00565932 CHEMBLOCK-ZINC04626048	MMs00565935 CHEMBLOCK-ZINC04626048	MMs00565930 CHEMBLOCK-ZINC04626048
MMs00565933 CHEMBLOCK-ZINC04626048	MMs00565931 CHEMBLOCK-ZINC04626048	MMs00565936 CHEMBLOCK-ZINC04626048
MMs00565934 CHEMBLOCK-ZINC04626048