NCID-ZINC05575103

MMsINC code: MMs02477309

• Type: Neutral
• Formula: C₃₀H₃₅NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OCC(C)C)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H35NO10/c1-12(2)11-39-18-7-5-6-15-21(18)28(36)24-23(26(15)34)27(35)16-9-30(38,14(4)32)10-19(22(16)29(24)37)41-20-8-17(31)25(33)13(3)40-20/h5-7,12-13,17,19-20,25,33,35,37-38H,8-11,31H2,1-4H3/t13-,17+,19-,20-,25-,30-/m0/s1

Potential Energy
Epot(MMFF94)=179.211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.607 g/mol
• logS: -4.77025
• SlogP: 2.15057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0574839
• Sterimol/B1: 2.79869
• Sterimol/B2: 4.97946
• Sterimol/B3: 5.29738
• Sterimol/B4: 9.07629
• Sterimol/L: 17.3088

Surface and Volume Properties

• Accessible surface: 820.884
• Positive charged surface: 566.163
• Negative charged surface: 254.721
• Volume: 512.125
• Hydrophobic surface: 500.966
• Hydrophilic surface: 319.918

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