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PUBCHEM-ZINC05907413

MMsINC code: MMs03439266

Type: Ionized
Formula: C₂₂H₂₁N₂O₅-

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)\C=C/c1ccccc1)/C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C22H22N2O5/c1-29-18-10-7-17(8-11-18)15-19(22(28)23-14-13-21(26)27)24-20(25)12-9-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H,23,28)(H,24,25)(H,26,27)/p-1/b12-9-,19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.51 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -4.73726	SlogP: 1.1219	Reactive groups: 0

Topological Properties
Globularity: 0.0672909	Sterimol/B1: 3.23581	Sterimol/B2: 4.5493	Sterimol/B3: 5.53293
Sterimol/B4: 5.86458	Sterimol/L: 17.5334

Surface and Volume Properties
Accessible surface: 651.854	Positive charged surface: 396.734	Negative charged surface: 255.12	Volume: 379.25
Hydrophobic surface: 490.621	Hydrophilic surface: 161.233

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:

MMs03439265
PUBCHEM-ZINC05907413