NCID-ZINC05883434

MMsINC code: MMs02509483

• Type: Neutral
• Formula: C₂₉H₄₀O₁₀
• SMILES: O1CC12CCC(OC(=O)\C(=C\C)\C)C1C2(COC(=O)C)C(OC(=O)C)CC(C)C1(CC(O)C1=CC(OC1)=O)C
• InChI: InChI=1/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23-,25-,27+,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=180.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.629 g/mol
• logS: -5.27523
• SlogP: 2.8049
• Reactive groups: 1

Topological Properties

• Globularity: 0.251233
• Sterimol/B1: 2.50068
• Sterimol/B2: 5.18431
• Sterimol/B3: 5.30159
• Sterimol/B4: 10.9715
• Sterimol/L: 15.8749

Surface and Volume Properties

• Accessible surface: 764.173
• Positive charged surface: 439.936
• Negative charged surface: 324.238
• Volume: 512.25
• Hydrophobic surface: 521.891
• Hydrophilic surface: 242.282

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0