NCID-ZINC05640552

MMsINC code: MMs02481810

• Type: Neutral
• Formula: C₃₀H₃₆N₂O₁₀
• SMILES: O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4c(CC(O)(CC4NCCOC)C)c3)C1(C)C(O)C(N(C)C)C2O
• InChI: InChI=1/C30H36N2O10/c1-29(39)10-12-8-13-18(23(35)17(12)15(11-29)31-6-7-40-5)24(36)19-16(33)9-14-26(20(19)22(13)34)41-28-25(37)21(32(3)4)27(38)30(14,2)42-28/h8-9,15,21,25,27-28,31,33,35,37-39H,6-7,10-11H2,1-5H3/t15-,21-,25-,27+,28+,29+,30+/m1/s1

Potential Energy
Epot(MMFF94)=221.307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.622 g/mol
• logS: -3.71956
• SlogP: 0.87037
• Reactive groups: 0

Topological Properties

• Globularity: 0.106062
• Sterimol/B1: 2.40654
• Sterimol/B2: 4.9182
• Sterimol/B3: 5.57285
• Sterimol/B4: 11.0315
• Sterimol/L: 17.9141

Surface and Volume Properties

• Accessible surface: 823.682
• Positive charged surface: 658.358
• Negative charged surface: 165.324
• Volume: 519.5
• Hydrophobic surface: 547.017
• Hydrophilic surface: 276.665

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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