NCID-ZINC05811314

MMsINC code: MMs02500735

• Type: Neutral
• Formula: C₂₄H₃₈O₅
• SMILES: O(C(=O)C)C1C2C(\C=C/C(C\C=C\C(O)(C1)C)C)(CCC2C(OC(=O)C)(C)C)C
• InChI: InChI=1/C24H38O5/c1-16-9-8-12-24(7,27)15-20(28-17(2)25)21-19(22(4,5)29-18(3)26)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3/b12-8+,13-10+/t16-,19-,20+,21+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=89.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.563 g/mol
• logS: -4.75909
• SlogP: 4.5856
• Reactive groups: 0

Topological Properties

• Globularity: 0.300186
• Sterimol/B1: 4.32722
• Sterimol/B2: 4.49854
• Sterimol/B3: 5.44822
• Sterimol/B4: 7.16788
• Sterimol/L: 14.3861

Surface and Volume Properties

• Accessible surface: 611.018
• Positive charged surface: 418.533
• Negative charged surface: 192.485
• Volume: 429.875
• Hydrophobic surface: 448.306
• Hydrophilic surface: 162.712

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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