NCID-ZINC05662541

MMsINC code: MMs02483514

• Type: Neutral
• Formula: C₃₁H₃₇NO₁₁S
• SMILES: S1CCN(CC1)C1CC(OC(C)C1O)OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)CO
• InChI: InChI=1/C31H37NO11S/c1-14-26(35)17(32-6-8-44-9-7-32)10-21(42-14)43-19-12-31(40,20(34)13-33)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/h3-5,14,17,19-21,26,33-35,37,39-40H,6-13H2,1-2H3/t14-,17+,19+,20+,21-,26+,31-/m0/s1

Potential Energy
Epot(MMFF94)=226.663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 631.699 g/mol
• logS: -4.64296
• SlogP: 0.97867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989743
• Sterimol/B1: 2.34539
• Sterimol/B2: 7.34474
• Sterimol/B3: 8.57402
• Sterimol/B4: 9.11751
• Sterimol/L: 19.27

Surface and Volume Properties

• Accessible surface: 877.363
• Positive charged surface: 637.893
• Negative charged surface: 239.47
• Volume: 551.25
• Hydrophobic surface: 539.943
• Hydrophilic surface: 337.42

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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: 3
• Oprea's lead like rule: 0