NCID-ZINC05706840

MMsINC code: MMs02487638

• Type: Neutral
• Formula: C₃₂H₃₉NO₁₀
• SMILES: O1C(C)C(O)C(N2CCCCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)C
• InChI: InChI=1/C32H39NO10/c1-15-27(35)19(33-10-5-4-6-11-33)12-22(42-15)43-21-14-32(40,16(2)34)13-18-24(21)31(39)26-25(29(18)37)28(36)17-8-7-9-20(41-3)23(17)30(26)38/h7-9,15-16,19,21-22,27,34-35,37,39-40H,4-6,10-14H2,1-3H3/t15-,16-,19-,21+,22+,27+,32+/m1/s1

Potential Energy
Epot(MMFF94)=189.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 597.661 g/mol
• logS: -4.78614
• SlogP: 2.44337
• Reactive groups: 0

Topological Properties

• Globularity: 0.092191
• Sterimol/B1: 2.15399
• Sterimol/B2: 6.13528
• Sterimol/B3: 6.79708
• Sterimol/B4: 9.56467
• Sterimol/L: 19.6131

Surface and Volume Properties

• Accessible surface: 864.853
• Positive charged surface: 648.57
• Negative charged surface: 216.283
• Volume: 543.75
• Hydrophobic surface: 612.841
• Hydrophilic surface: 252.012

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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