PUBCHEM-ZINC04097811

MMsINC code: MMs03090613

• Type: Neutral
• Formula: C₂₉H₄₀O₈
• SMILES: O1C(=O)C(C)=C(CC1C(O)(C)C1CCC2(O)C=3C(CC(=O)C12C)C1(C(CC(O)C(O)C1)C(=O)C=3)C)CC
• InChI: InChI=1/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=214.204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.631 g/mol
• logS: -3.51647
• SlogP: 2.163
• Reactive groups: 1

Topological Properties

• Globularity: 0.0686551
• Sterimol/B1: 2.12643
• Sterimol/B2: 3.56315
• Sterimol/B3: 5.3239
• Sterimol/B4: 6.62062
• Sterimol/L: 19.5632

Surface and Volume Properties

• Accessible surface: 716.411
• Positive charged surface: 456.229
• Negative charged surface: 260.182
• Volume: 481.25
• Hydrophobic surface: 414.718
• Hydrophilic surface: 301.693

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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