NCID-ZINC04897156

MMsINC code: MMs02414178

• Type: Neutral
• Formula: C₃₀H₂₉NO₁₀
• SMILES: O1C2(c3cc(O)c4c(c3OC1(C)C(O)C(N(C)C)C2O)C(=O)c1c(C4=O)c(O)c2c(c1)c(C(OC)=O)c(cc2)C)C
• InChI: InChI=1/C30H29NO10/c1-11-7-8-12-13(17(11)28(38)39-6)9-14-18(22(12)33)24(35)19-16(32)10-15-25(20(19)23(14)34)40-30(3)27(37)21(31(4)5)26(36)29(15,2)41-30/h7-10,21,26-27,32-33,36-37H,1-6H3/t21-,26+,27-,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=229.024 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.559 g/mol
• logS: -6.56208
• SlogP: 2.43892
• Reactive groups: 0

Topological Properties

• Globularity: 0.105302
• Sterimol/B1: 4.89765
• Sterimol/B2: 5.15951
• Sterimol/B3: 5.55571
• Sterimol/B4: 6.96261
• Sterimol/L: 18.1661

Surface and Volume Properties

• Accessible surface: 779.872
• Positive charged surface: 541.868
• Negative charged surface: 226.933
• Volume: 491.625
• Hydrophobic surface: 526.618
• Hydrophilic surface: 253.254

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0