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IBS-ZINC04023275

MMsINC code: MMs01874327

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

SMILES:

O(CC)c1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C21H22N2O5/c1-2-28-18-11-7-6-10-16(18)14-17(21(27)22-13-12-19(24)25)23-20(26)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/p-1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2507 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.55865	SlogP: 1.1124	Reactive groups: 0

Topological Properties
Globularity: 0.222081	Sterimol/B1: 2.23676	Sterimol/B2: 4.64585	Sterimol/B3: 6.69236
Sterimol/B4: 7.4926	Sterimol/L: 16.1785

Surface and Volume Properties
Accessible surface: 640.33	Positive charged surface: 365.411	Negative charged surface: 274.919	Volume: 366
Hydrophobic surface: 467.694	Hydrophilic surface: 172.636

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01874326
IBS-ZINC04023275