SIAL-ZINC04208925

MMsINC code: MMs03915663

• Type: Neutral
• Formula: C₄₀H₄₆N₄O₈
• SMILES: O(C(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(C)c5CCC(OC)=O)C(C)=C4CCC(OC)=O)c(C)c3CCC(OC)=O)C=1C)C
• InChI: InChI=1/C40H46N4O8/c1-21-25(9-13-37(45)49-5)33-18-30-23(3)27(11-15-39(47)51-7)35(43-30)20-32-24(4)28(12-16-40(48)52-8)36(44-32)19-31-22(2)26(10-14-38(46)50-6)34(42-31)17-29(21)41-33/h17-20,41,44H,9-16H2,1-8H3/b29-17-,30-18-,31-19-,32-20-,33-18-,34-17-,35-20-,36-19-

Potential Energy
Epot(MMFF94)=118.242 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 710.828 g/mol
• logS: -5.89882
• SlogP: 4.57598
• Reactive groups: 1

Topological Properties

• Globularity: 0.0601003
• Sterimol/B1: 2.58641
• Sterimol/B2: 5.86943
• Sterimol/B3: 9.18467
• Sterimol/B4: 12.806
• Sterimol/L: 22.3583

Surface and Volume Properties

• Accessible surface: 1110.57
• Positive charged surface: 769.931
• Negative charged surface: 340.636
• Volume: 693
• Hydrophobic surface: 916.502
• Hydrophilic surface: 194.068

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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