SIAL-ZINC04536500

MMsINC code: MMs03919414

• Type: Neutral
• Formula: C₄₀H₄₆N₄O₈
• SMILES: O(C(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(CCC(OC)=O)c5C)C(CCC(OC)=O)=C4C)c(CCC(OC)=O)c3C)C=1C)C
• InChI: InChI=1/C40H46N4O8/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)26(10-14-38(46)50-6)34(43-31)19-32-24(4)28(12-16-40(48)52-8)36(44-32)20-35-27(11-15-39(47)51-7)22(2)30(42-35)17-29(21)41-33/h17-20,41,44H,9-16H2,1-8H3/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-

Potential Energy
Epot(MMFF94)=118.598 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: 0.0313109
• Sterimol/B1: 1.969
• Sterimol/B2: 3.20328
• Sterimol/B3: 4.16326
• Sterimol/B4: 16.0468
• Sterimol/L: 23.0075

Surface and Volume Properties

• Accessible surface: 1096.12
• Positive charged surface: 756.633
• Negative charged surface: 339.486
• Volume: 690.125
• Hydrophobic surface: 909.109
• Hydrophilic surface: 187.011

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