NCID-ZINC05369354

MMsINC code: MMs02455445

• Type: Neutral
• Formula: C₂₉H₃₂N₂O₁₂
• 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)CO
• InChI: InChI=1/C29H32N2O12/c1-11-24(35)14(31-18(34)9-30)6-19(42-11)43-16-8-29(40,17(33)10-32)7-13-21(16)28(39)23-22(26(13)37)25(36)12-4-3-5-15(41-2)20(12)27(23)38/h3-5,11,14,16,19,24,32,35,37,39-40H,6-10,30H2,1-2H3,(H,31,34)/t11-,14-,16-,19+,24+,29+/m1/s1

Potential Energy
Epot(MMFF94)=191.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.577 g/mol
• logS: -4.00217
• SlogP: -0.78703
• Reactive groups: 1

Topological Properties

• Globularity: 0.128947
• Sterimol/B1: 2.05311
• Sterimol/B2: 6.13398
• Sterimol/B3: 9.05995
• Sterimol/B4: 11.0985
• Sterimol/L: 19.8074

Surface and Volume Properties

• Accessible surface: 861.564
• Positive charged surface: 618.097
• Negative charged surface: 243.467
• Volume: 516.5
• Hydrophobic surface: 483.927
• Hydrophilic surface: 377.637

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• 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