NCID-ZINC05811722

MMsINC code: MMs02501014

• Type: Neutral
• Formula: C₂₉H₃₁N₅O₇
• SMILES: O1C(C2OC(OC2C1n1c2N=CN(C3c4c(CCC3)c(OC(=O)C)c3c(cccc3)c4O)C(=N)c2nc1)(C)C)CO
• InChI: InChI=1/C29H31N5O7/c1-14(36)38-23-16-8-5-4-7-15(16)22(37)20-17(23)9-6-10-18(20)33-13-32-27-21(26(33)30)31-12-34(27)28-25-24(19(11-35)39-28)40-29(2,3)41-25/h4-5,7-8,12-13,18-19,24-25,28,30,35,37H,6,9-11H2,1-3H3/b30-26+/t18-,19-,24+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=182.035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.595 g/mol
• logS: -6.48384
• SlogP: 3.64634
• Reactive groups: 0

Topological Properties

• Globularity: 0.133114
• Sterimol/B1: 3.04033
• Sterimol/B2: 3.56756
• Sterimol/B3: 6.83488
• Sterimol/B4: 7.83347
• Sterimol/L: 19.4779

Surface and Volume Properties

• Accessible surface: 827.645
• Positive charged surface: 553.929
• Negative charged surface: 265.675
• Volume: 502.75
• Hydrophobic surface: 585.319
• Hydrophilic surface: 242.326

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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