NCID-ZINC04778076

MMsINC code: MMs02405272

• Type: Neutral
• Formula: C₃₈H₃₈N₄O₈
• SMILES: OC(=O)C1CC1C=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(C)c5CCC(O)=O)C(CCC(O)=O)=C4C)c(C)c3C2CC2C(O)=O)C=1C
• InChI: InChI=1/C38H38N4O8/c1-15-19(5-7-33(43)44)29-14-30-20(6-8-34(45)46)16(2)26(40-30)12-31-36(22-10-24(22)38(49)50)18(4)28(42-31)13-32-35(21-9-23(21)37(47)48)17(3)27(41-32)11-25(15)39-29/h11-14,21-24,40-41H,5-10H2,1-4H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/b25-11-,26-12-,27-11-,28-13-,29-14-,30-14-,31-12-,32-13-/t21-,22-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=144.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 678.742 g/mol
• logS: -4.44896
• SlogP: 4.24921
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774002
• Sterimol/B1: 2.66393
• Sterimol/B2: 3.95758
• Sterimol/B3: 4.93054
• Sterimol/B4: 12.2259
• Sterimol/L: 17.993

Surface and Volume Properties

• Accessible surface: 951.861
• Positive charged surface: 564.473
• Negative charged surface: 387.387
• Volume: 628.875
• Hydrophobic surface: 554.287
• Hydrophilic surface: 397.574

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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: 3
• Oprea's lead like rule: 0