NCID-ZINC05662538

MMsINC code: MMs02483508

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=229.402 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: 0.116763
• Sterimol/B1: 2.10216
• Sterimol/B2: 7.36496
• Sterimol/B3: 9.14107
• Sterimol/B4: 10.505
• Sterimol/L: 19.6556

Surface and Volume Properties

• Accessible surface: 875.047
• Positive charged surface: 640.446
• Negative charged surface: 234.601
• Volume: 551.875
• Hydrophobic surface: 554.589
• Hydrophilic surface: 320.458

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