PUBCHEM-ZINC06906396

MMsINC code: MMs03896861

• Type: Neutral
• Formula: C₃₁H₃₆N₂O₈
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1)Cc1occc1)cccc2
• InChI: InChI=1/C31H36N2O8/c1-36-25-16-20(17-26(37-2)29(25)38-3)28(30(34)32-21-10-5-4-6-11-21)33(18-22-12-9-15-39-22)31(35)27-19-40-23-13-7-8-14-24(23)41-27/h7-9,12-17,21,27-28H,4-6,10-11,18-19H2,1-3H3,(H,32,34)/t27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=210.056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.635 g/mol
• logS: -6.78328
• SlogP: 5.0261
• Reactive groups: 0

Topological Properties

• Globularity: 0.173327
• Sterimol/B1: 2.14116
• Sterimol/B2: 4.2707
• Sterimol/B3: 9.20771
• Sterimol/B4: 10.9604
• Sterimol/L: 19.5955

Surface and Volume Properties

• Accessible surface: 857.361
• Positive charged surface: 620.157
• Negative charged surface: 237.204
• Volume: 531.375
• Hydrophobic surface: 777.382
• Hydrophilic surface: 79.979

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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