NCID-ZINC05352574

MMsINC code: MMs02454378

• Type: Neutral
• Formula: C₃₁H₃₆N₂O₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CN1CCOCC1
• InChI: InChI=1/C31H36N2O11/c1-14-26(35)17(32)10-21(43-14)44-19-12-31(40,20(34)13-33-6-8-42-9-7-33)11-16-23(19)30(39)25-24(28(16)37)27(36)15-4-3-5-18(41-2)22(15)29(25)38/h3-5,14,17,19,21,26,35,37,39-40H,6-13,32H2,1-2H3/t14-,17+,19-,21-,26+,31-/m0/s1

Potential Energy
Epot(MMFF94)=220.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.632 g/mol
• logS: -4.22151
• SlogP: 0.43667
• Reactive groups: 1

Topological Properties

• Globularity: 0.171039
• Sterimol/B1: 4.14124
• Sterimol/B2: 5.80149
• Sterimol/B3: 6.1971
• Sterimol/B4: 9.63941
• Sterimol/L: 17.5519

Surface and Volume Properties

• Accessible surface: 836.656
• Positive charged surface: 629.966
• Negative charged surface: 206.69
• Volume: 539.125
• Hydrophobic surface: 548.84
• Hydrophilic surface: 287.816

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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