NCID-ZINC04963523

MMsINC code: MMs02420164

• Type: Neutral
• Formula: C₃₇H₃₆N₂O₇
• SMILES: O1C23C4=C(C=C(OC)C2=O)CCN(C4Cc2cc(Oc4ccc(CC5N(CCc6c5cc1c(OC3)c6)C)cc4)c1OCOc1c2)C
• InChI: InChI=1/C37H36N2O7/c1-38-10-8-23-16-29-30-18-26(23)27(38)12-21-4-6-25(7-5-21)45-32-15-22(14-31-35(32)44-20-43-31)13-28-34-24(9-11-39(28)2)17-33(41-3)36(40)37(34,46-30)19-42-29/h4-7,14-18,27-28H,8-13,19-20H2,1-3H3/t27-,28-,37+/m0/s1

Potential Energy
Epot(MMFF94)=280.751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.702 g/mol
• logS: -6.96692
• SlogP: 5.25451
• Reactive groups: 1

Topological Properties

• Globularity: 0.134476
• Sterimol/B1: 3.05762
• Sterimol/B2: 5.89907
• Sterimol/B3: 8.15942
• Sterimol/B4: 8.9681
• Sterimol/L: 16.9897

Surface and Volume Properties

• Accessible surface: 798.746
• Positive charged surface: 613.697
• Negative charged surface: 185.049
• Volume: 566.625
• Hydrophobic surface: 701.261
• Hydrophilic surface: 97.485

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 8
• 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