NCID-ZINC04994528

MMsINC code: MMs02425687

• Type: Neutral
• Formula: C₃₀H₄₄O₈
• SMILES: OC1CC2(C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(O)(C(=O)CC(O)C(O)(C)C)C)C
• InChI: InChI=1/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18+,19+,20+,23+,27-,28+,29-,30-/m1/s1

Potential Energy
Epot(MMFF94)=330.043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.674 g/mol
• logS: -3.54366
• SlogP: 2.8142
• Reactive groups: 1

Topological Properties

• Globularity: 0.133458
• Sterimol/B1: 3.60979
• Sterimol/B2: 3.68196
• Sterimol/B3: 4.95742
• Sterimol/B4: 8.20933
• Sterimol/L: 16.9098

Surface and Volume Properties

• Accessible surface: 722.17
• Positive charged surface: 461.025
• Negative charged surface: 261.145
• Volume: 500.25
• Hydrophobic surface: 379.703
• Hydrophilic surface: 342.467

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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