NCID-ZINC05053170

MMsINC code: MMs02434463

• Type: Neutral
• Formula: C₃₀H₃₃NO₁₁
• SMILES: O1C(C)C(O)C(NC(=O)CC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H33NO11/c1-5-19(33)31-16-9-20(41-12(2)25(16)34)42-18-11-30(39,13(3)32)10-15-22(18)29(38)24-23(27(15)36)26(35)14-7-6-8-17(40-4)21(14)28(24)37/h6-8,12,16,18,20,25,34,36,38-39H,5,9-11H2,1-4H3,(H,31,33)/t12-,16+,18-,20+,25+,30+/m1/s1

Potential Energy
Epot(MMFF94)=184.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.59 g/mol
• logS: -4.72984
• SlogP: 1.69187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0836539
• Sterimol/B1: 2.26918
• Sterimol/B2: 6.21834
• Sterimol/B3: 7.5255
• Sterimol/B4: 8.24787
• Sterimol/L: 20.7783

Surface and Volume Properties

• Accessible surface: 842.887
• Positive charged surface: 573.301
• Negative charged surface: 269.586
• Volume: 514.75
• Hydrophobic surface: 557.887
• Hydrophilic surface: 285

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• 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