NCID-ZINC05575092

MMsINC code: MMs02477300

• Type: Neutral
• Formula: C₃₀H₃₅NO₁₀
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OCCCC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H35NO10/c1-4-5-9-39-18-8-6-7-15-21(18)28(36)24-23(26(15)34)27(35)16-11-30(38,14(3)32)12-19(22(16)29(24)37)41-20-10-17(31)25(33)13(2)40-20/h6-8,13,17,19-20,25,33,35,37-38H,4-5,9-12,31H2,1-3H3/t13-,17-,19-,20+,25+,30-/m0/s1

Potential Energy
Epot(MMFF94)=171.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.607 g/mol
• logS: -5.0837
• SlogP: 2.29467
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842147
• Sterimol/B1: 2.90625
• Sterimol/B2: 4.1367
• Sterimol/B3: 4.91175
• Sterimol/B4: 11.0643
• Sterimol/L: 17.0494

Surface and Volume Properties

• Accessible surface: 842.747
• Positive charged surface: 590.247
• Negative charged surface: 252.5
• Volume: 511.875
• Hydrophobic surface: 543.268
• Hydrophilic surface: 299.479

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