PUBCHEM-ZINC04532985

MMsINC code: MMs03130502

• Type: Neutral
• Formula: C₂₅H₃₈O₅
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(O)(CCOC(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H38O5/c1-16(26)29-14-13-25(28)12-9-22-20-6-5-18-15-19(30-17(2)27)7-10-23(18,3)21(20)8-11-24(22,25)4/h5,19-22,28H,6-15H2,1-4H3/t19-,20-,21+,22+,23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=179.713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.574 g/mol
• logS: -4.8521
• SlogP: 4.5652
• Reactive groups: 0

Topological Properties

• Globularity: 0.126936
• Sterimol/B1: 2.13761
• Sterimol/B2: 3.81373
• Sterimol/B3: 4.58589
• Sterimol/B4: 7.51809
• Sterimol/L: 19.0599

Surface and Volume Properties

• Accessible surface: 664.881
• Positive charged surface: 464.129
• Negative charged surface: 200.752
• Volume: 418.125
• Hydrophobic surface: 531.311
• Hydrophilic surface: 133.57

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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