NCID-ZINC04805134

MMsINC code: MMs02408984

• Type: Neutral
• Formula: C₂₇H₄₀O₆
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)CC(OC)C(OC)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C27H40O6/c1-16(28)33-18-10-12-26(2)17(14-18)6-7-19-20-8-9-22(27(20,3)13-11-21(19)26)23(29)15-24(31-4)25(30)32-5/h6,18-22,24H,7-15H2,1-5H3/t18-,19-,20-,21-,22+,24+,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=148.367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.611 g/mol
• logS: -6.2117
• SlogP: 4.6443
• Reactive groups: 1

Topological Properties

• Globularity: 0.0493371
• Sterimol/B1: 3.39736
• Sterimol/B2: 3.89796
• Sterimol/B3: 5.0963
• Sterimol/B4: 5.60723
• Sterimol/L: 22.274

Surface and Volume Properties

• Accessible surface: 731.975
• Positive charged surface: 547.326
• Negative charged surface: 184.649
• Volume: 457.5
• Hydrophobic surface: 604.986
• Hydrophilic surface: 126.989

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0