NCID-ZINC05641832

MMsINC code: MMs02482545

• Type: Neutral
• Formula: C₃₃H₃₃NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OCc1ccccc1)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C33H33NO11/c1-15-28(37)19(34)10-23(44-15)45-21-12-33(42,22(36)13-35)11-18-25(21)32(41)27-26(30(18)39)29(38)17-8-5-9-20(24(17)31(27)40)43-14-16-6-3-2-4-7-16/h2-9,15,19,21,23,28,35,37,39,41-42H,10-14,34H2,1H3/t15-,19+,21-,23-,28+,33-/m0/s1

Potential Energy
Epot(MMFF94)=204.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.623 g/mol
• logS: -5.5975
• SlogP: 1.93357
• Reactive groups: 1

Topological Properties

• Globularity: 0.0800233
• Sterimol/B1: 3.87868
• Sterimol/B2: 4.70496
• Sterimol/B3: 5.16911
• Sterimol/B4: 9.63411
• Sterimol/L: 16.1024

Surface and Volume Properties

• Accessible surface: 883.364
• Positive charged surface: 582.335
• Negative charged surface: 301.028
• Volume: 547.625
• Hydrophobic surface: 550.514
• Hydrophilic surface: 332.85

Pharmacophoric Properties

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