NCID-ZINC05412418

MMsINC code: MMs02460601

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₁₁
• SMILES: O1C(C)C(O)C(NC(=O)CN)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C29H32N2O11/c1-11-24(34)15(31-18(33)10-30)7-19(41-11)42-17-9-29(39,12(2)32)8-14-21(17)28(38)23-22(26(14)36)25(35)13-5-4-6-16(40-3)20(13)27(23)37/h4-6,11,15,17,19,24,34,36,38-39H,7-10,30H2,1-3H3,(H,31,33)/t11-,15+,17+,19-,24-,29-/m0/s1

Potential Energy
Epot(MMFF94)=195.85 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.578 g/mol
• logS: -4.21207
• SlogP: 0.24057
• Reactive groups: 0

Topological Properties

• Globularity: 0.104892
• Sterimol/B1: 2.36827
• Sterimol/B2: 7.73807
• Sterimol/B3: 7.85768
• Sterimol/B4: 8.11821
• Sterimol/L: 19.7958

Surface and Volume Properties

• Accessible surface: 849.735
• Positive charged surface: 601.878
• Negative charged surface: 247.858
• Volume: 506.125
• Hydrophobic surface: 510.584
• Hydrophilic surface: 339.151

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