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CHEMBLOCK-ZINC04626049

MMsINC code: MMs00565937

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5876 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: 0.226236	Sterimol/B1: 2.38467	Sterimol/B2: 3.63428	Sterimol/B3: 6.61322
Sterimol/B4: 12.5249	Sterimol/L: 15.8234

Surface and Volume Properties
Accessible surface: 696.201	Positive charged surface: 452.947	Negative charged surface: 243.254	Volume: 385.5
Hydrophobic surface: 510.55	Hydrophilic surface: 185.651

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

MMs00565943 CHEMBLOCK-ZINC04626049	MMs00565938 CHEMBLOCK-ZINC04626049	MMs00565939 CHEMBLOCK-ZINC04626049
MMs00565940 CHEMBLOCK-ZINC04626049	MMs00565941 CHEMBLOCK-ZINC04626049	MMs00565944 CHEMBLOCK-ZINC04626049
MMs00565942 CHEMBLOCK-ZINC04626049