NCID-ZINC05607928

MMsINC code: MMs02480210

• Type: Neutral
• Formula: C₂₅H₃₈O₆
• SMILES: O(C(=O)C)C1C2(C(CC1CC(O)=O)C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC1)C)C
• InChI: InChI=1/C25H38O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h16-21,23H,5-13H2,1-4H3,(H,28,29)/t16-,17-,18+,19-,20+,21-,23+,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=139.659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.573 g/mol
• logS: -5.64088
• SlogP: 4.5933
• Reactive groups: 0

Topological Properties

• Globularity: 0.226443
• Sterimol/B1: 2.24544
• Sterimol/B2: 4.52882
• Sterimol/B3: 5.57691
• Sterimol/B4: 8.58228
• Sterimol/L: 15.3745

Surface and Volume Properties

• Accessible surface: 673.263
• Positive charged surface: 457.355
• Negative charged surface: 215.909
• Volume: 421.875
• Hydrophobic surface: 488.022
• Hydrophilic surface: 185.241

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1