NCID-ZINC04769270

MMsINC code: MMs02402011

• Type: Neutral
• Formula: C₄₂H₄₆N₄O₈
• SMILES: O(C(=O)C1CC1C=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(C)c5CCC(OC)=O)C(CCC(OC)=O)=C4C)c(C)c3C2CC2C(OC)=O)C=1C)C
• InChI: InChI=1/C42H46N4O8/c1-19-23(9-11-37(47)51-5)33-18-34-24(10-12-38(48)52-6)20(2)30(44-34)16-35-40(26-14-28(26)42(50)54-8)22(4)32(46-35)17-36-39(25-13-27(25)41(49)53-7)21(3)31(45-36)15-29(19)43-33/h15-18,25-28,44-45H,9-14H2,1-8H3/b29-15-,30-16-,31-15-,32-17-,33-18-,34-18-,35-16-,36-17-/t25-,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=187.988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 734.85 g/mol
• logS: -6.09828
• SlogP: 4.60281
• Reactive groups: 1

Topological Properties

• Globularity: 0.114061
• Sterimol/B1: 2.74412
• Sterimol/B2: 4.12608
• Sterimol/B3: 5.82873
• Sterimol/B4: 12.1114
• Sterimol/L: 19.1277

Surface and Volume Properties

• Accessible surface: 1071.83
• Positive charged surface: 758.872
• Negative charged surface: 312.954
• Volume: 709.25
• Hydrophobic surface: 895.767
• Hydrophilic surface: 176.063

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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