NCID-ZINC05438900

MMsINC code: MMs02462615

• Type: Neutral
• Formula: C₃₀H₃₈N₂O₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(NCCCO)C
• InChI: InChI=1/C30H38N2O10/c1-13-25(34)17(31)10-20(41-13)42-19-12-30(39,14(2)32-8-5-9-33)11-16-22(19)29(38)24-23(27(16)36)26(35)15-6-4-7-18(40-3)21(15)28(24)37/h4,6-7,13-14,17,19-20,25,32-34,36,38-39H,5,8-12,31H2,1-3H3/t13-,14+,17+,19-,20-,25+,30-/m0/s1

Potential Energy
Epot(MMFF94)=164.641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.638 g/mol
• logS: -3.79417
• SlogP: 0.89587
• Reactive groups: 0

Topological Properties

• Globularity: 0.061222
• Sterimol/B1: 2.40988
• Sterimol/B2: 3.41559
• Sterimol/B3: 6.22315
• Sterimol/B4: 13.3685
• Sterimol/L: 19.3019

Surface and Volume Properties

• Accessible surface: 872.006
• Positive charged surface: 655.495
• Negative charged surface: 216.512
• Volume: 532
• Hydrophobic surface: 534.352
• Hydrophilic surface: 337.654

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0