NCID-ZINC04805125

MMsINC code: MMs02408976

• Type: Neutral
• Formula: C₂₉H₄₄O₆
• SMILES: O(C(=O)C)C1CCC2(C(CC(=O)C3C2C(=O)CC2(C)C3(CCC2C(CCC(O)=O)C)C)C1(C)C)C
• InChI: InChI=1/C29H44O6/c1-16(8-9-23(33)34)18-10-13-28(6)25-19(31)14-21-26(3,4)22(35-17(2)30)11-12-27(21,5)24(25)20(32)15-29(18,28)7/h16,18,21-22,24-25H,8-15H2,1-7H3,(H,33,34)/t16-,18-,21+,22+,24+,25-,27+,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=182.765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.665 g/mol
• logS: -5.93095
• SlogP: 5.4621
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607334
• Sterimol/B1: 2.18746
• Sterimol/B2: 3.26735
• Sterimol/B3: 4.36341
• Sterimol/B4: 6.98403
• Sterimol/L: 22.5526

Surface and Volume Properties

• Accessible surface: 710.495
• Positive charged surface: 450.045
• Negative charged surface: 260.451
• Volume: 477.875
• Hydrophobic surface: 448.844
• Hydrophilic surface: 261.651

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0