NCID-ZINC05664799

MMsINC code: MMs02485382

• Type: Neutral
• Formula: C₃₂H₃₇NO₁₁
• SMILES: O1C(C)C(O)C(NC2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C32H37NO11/c1-14-27(35)19(33-16-7-9-42-10-8-16)11-22(43-14)44-21-13-32(40,15(2)34)12-18-24(21)31(39)26-25(29(18)37)28(36)17-5-4-6-20(41-3)23(17)30(26)38/h4-6,14,16,19,21-22,27,33,35,37,39-40H,7-13H2,1-3H3/t14-,19-,21-,22+,27-,32+/m1/s1

Potential Energy
Epot(MMFF94)=180.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.644 g/mol
• logS: -4.8101
• SlogP: 1.93427
• Reactive groups: 0

Topological Properties

• Globularity: 0.1262
• Sterimol/B1: 2.16306
• Sterimol/B2: 6.56413
• Sterimol/B3: 9.37523
• Sterimol/B4: 9.74989
• Sterimol/L: 20.8935

Surface and Volume Properties

• Accessible surface: 889.413
• Positive charged surface: 642.989
• Negative charged surface: 246.424
• Volume: 549.125
• Hydrophobic surface: 631.814
• Hydrophilic surface: 257.599

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• 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