NCID-ZINC05395923

MMsINC code: MMs02459277

• Type: Neutral
• Formula: C₂₉H₃₃NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC(C)C)ccc3)c2O)C(=O)C
• InChI: InChI=1/C29H33NO10/c1-11(2)38-17-7-5-6-14-20(17)27(35)23-22(25(14)33)26(34)15-9-29(37,13(4)31)10-18(21(15)28(23)36)40-19-8-16(30)24(32)12(3)39-19/h5-7,11-12,16,18-19,24,32,34,36-37H,8-10,30H2,1-4H3/t12-,16+,18-,19-,24-,29-/m0/s1

Potential Energy
Epot(MMFF94)=184.61 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.58 g/mol
• logS: -4.69392
• SlogP: 1.90297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0673879
• Sterimol/B1: 2.59307
• Sterimol/B2: 5.07981
• Sterimol/B3: 5.31844
• Sterimol/B4: 8.2714
• Sterimol/L: 17.1245

Surface and Volume Properties

• Accessible surface: 791.25
• Positive charged surface: 534.837
• Negative charged surface: 256.413
• Volume: 495.5
• Hydrophobic surface: 465.584
• Hydrophilic surface: 325.666

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