NCID-ZINC05808372

MMsINC code: MMs02498427

• Type: Neutral
• Formula: C₂₉H₃₃NO₁₂
• SMILES: O1C(C)C(O)C(NCCO)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C29H33NO12/c1-12-24(34)15(30-6-7-31)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,30-32,34,36,38-39H,6-11H2,1-2H3/t12-,15-,17-,19+,24+,29-/m1/s1

Potential Energy
Epot(MMFF94)=193.525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 587.578 g/mol
• logS: -3.70264
• SlogP: -0.28003
• Reactive groups: 1

Topological Properties

• Globularity: 0.140873
• Sterimol/B1: 2.06301
• Sterimol/B2: 6.73862
• Sterimol/B3: 7.87017
• Sterimol/B4: 8.27561
• Sterimol/L: 19.5916

Surface and Volume Properties

• Accessible surface: 847.547
• Positive charged surface: 624.497
• Negative charged surface: 223.05
• Volume: 513.375
• Hydrophobic surface: 511.825
• Hydrophilic surface: 335.722

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