SIAL-ZINC05273862

MMsINC code: MMs03927301

• Type: Neutral
• Formula: C₂₉H₃₂N₄O₈
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(O)=O)C)C)Cc3ccccc3)c2)C(=CC1=O)C
• InChI: InChI=1/C29H32N4O8/c1-16-13-26(37)41-23-15-20(9-10-21(16)23)32-29(40)22(14-19-7-5-4-6-8-19)33-28(39)18(3)31-27(38)17(2)30-24(34)11-12-25(35)36/h4-10,13,15,17-18,22H,11-12,14H2,1-3H3,(H,30,34)(H,31,38)(H,32,40)(H,33,39)(H,35,36)/t17-,18-,22-/m1/s1

Potential Energy
Epot(MMFF94)=138.917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.595 g/mol
• logS: -6.06467
• SlogP: 1.54907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0175311
• Sterimol/B1: 2.9064
• Sterimol/B2: 3.8069
• Sterimol/B3: 5.78241
• Sterimol/B4: 7.7301
• Sterimol/L: 27.2664

Surface and Volume Properties

• Accessible surface: 885.721
• Positive charged surface: 527.838
• Negative charged surface: 357.883
• Volume: 518.625
• Hydrophobic surface: 564.23
• Hydrophilic surface: 321.491

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0