PUBCHEM-ZINC06375276

MMsINC code: MMs03691591

• Type: Ionized
• Formula: C₂₂H₂₂N₃O₅-
• SMILES: O(Cc1ccccc1)C(=O)N(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C
• InChI: InChI=1/C22H23N3O5/c1-25(22(29)30-14-15-7-3-2-4-8-15)13-20(26)24-19(21(27)28)11-16-12-23-18-10-6-5-9-17(16)18/h2-10,12,19,23H,11,13-14H2,1H3,(H,24,26)(H,27,28)/p-1/t19-/m1/s1

Potential Energy
Epot(MMFF94)=59.1504 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.434 g/mol
• logS: -4.04997
• SlogP: 1.48007
• Reactive groups: 0

Topological Properties

• Globularity: 0.10683
• Sterimol/B1: 2.54631
• Sterimol/B2: 4.05503
• Sterimol/B3: 6.38781
• Sterimol/B4: 7.17151
• Sterimol/L: 18.2337

Surface and Volume Properties

• Accessible surface: 702.891
• Positive charged surface: 426.208
• Negative charged surface: 273.436
• Volume: 388.25
• Hydrophobic surface: 519.13
• Hydrophilic surface: 183.761

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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