NCID-ZINC05437198

MMsINC code: MMs02461782

• Type: Neutral
• Formula: C₂₉H₃₃NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(OC)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2OC)C(=O)C
• InChI: InChI=1/C29H33NO10/c1-12-24(32)16(30)9-19(39-12)40-18-11-29(35,13(2)31)10-15-21(18)28(38-5)23-22(27(15)37-4)25(33)14-7-6-8-17(36-3)20(14)26(23)34/h6-8,12,16,18-19,24,32,35H,9-11,30H2,1-5H3/t12-,16-,18+,19+,24-,29+/m1/s1

Potential Energy
Epot(MMFF94)=193.472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.58 g/mol
• logS: -4.86416
• SlogP: 1.73037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0559103
• Sterimol/B1: 3.35461
• Sterimol/B2: 4.40048
• Sterimol/B3: 6.81638
• Sterimol/B4: 6.86137
• Sterimol/L: 18.7353

Surface and Volume Properties

• Accessible surface: 768.271
• Positive charged surface: 564.041
• Negative charged surface: 204.231
• Volume: 497.875
• Hydrophobic surface: 542.239
• Hydrophilic surface: 226.032

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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