PUBCHEM-ZINC06096230

MMsINC code: MMs03542330

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₆
• SMILES: OC(CNC(=O)C(NC(CCc1ccccc1)C(O)=O)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=107.432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.458 g/mol
• logS: -3.1797
• SlogP: 0.83494
• Reactive groups: 0

Topological Properties

• Globularity: 0.0829456
• Sterimol/B1: 3.25986
• Sterimol/B2: 4.1591
• Sterimol/B3: 4.68551
• Sterimol/B4: 7.35534
• Sterimol/L: 18.9556

Surface and Volume Properties

• Accessible surface: 690.02
• Positive charged surface: 413.958
• Negative charged surface: 276.063
• Volume: 393.75
• Hydrophobic surface: 442.858
• Hydrophilic surface: 247.162

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1