NCID-ZINC05390151

MMsINC code: MMs02458200

• Type: Neutral
• Formula: C₃₃H₃₅NO₉
• SMILES: O1C(CN(CCC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)C)c1ccccc1)C
• InChI: InChI=1/C33H35NO9/c1-17-16-34(19-8-5-4-6-9-19)13-12-24(42-17)43-23-15-33(40,18(2)35)14-21-26(23)32(39)28-27(30(21)37)29(36)20-10-7-11-22(41-3)25(20)31(28)38/h4-11,17-18,23-24,35,37,39-40H,12-16H2,1-3H3/t17-,18-,23-,24+,33+/m1/s1

Potential Energy
Epot(MMFF94)=229.052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.641 g/mol
• logS: -6.05839
• SlogP: 3.73457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535996
• Sterimol/B1: 2.10072
• Sterimol/B2: 5.42174
• Sterimol/B3: 6.74331
• Sterimol/B4: 10.5924
• Sterimol/L: 22.1959

Surface and Volume Properties

• Accessible surface: 873.196
• Positive charged surface: 612.799
• Negative charged surface: 260.397
• Volume: 540.25
• Hydrophobic surface: 641.271
• Hydrophilic surface: 231.925

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0