NCID-ZINC06002486

MMsINC code: MMs02514503

• Type: Neutral
• Formula: C₂₂H₃₂N₂O₈
• SMILES: O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(O)c1ccccc1)C(O)=O
• InChI: InChI=1/C22H32N2O8/c1-21(2,3)31-15(25)12-14(23-20(30)32-22(4,5)6)18(27)24-16(19(28)29)17(26)13-10-8-7-9-11-13/h7-11,14,16-17,26H,12H2,1-6H3,(H,23,30)(H,24,27)(H,28,29)/t14-,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=112.226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.504 g/mol
• logS: -3.82705
• SlogP: 2.01
• Reactive groups: 1

Topological Properties

• Globularity: 0.0684427
• Sterimol/B1: 3.28313
• Sterimol/B2: 3.9079
• Sterimol/B3: 4.66589
• Sterimol/B4: 8.94127
• Sterimol/L: 19.0854

Surface and Volume Properties

• Accessible surface: 744.595
• Positive charged surface: 470.151
• Negative charged surface: 274.444
• Volume: 425.5
• Hydrophobic surface: 476.236
• Hydrophilic surface: 268.359

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 0