PUBCHEM-ZINC05764369

MMsINC code: MMs03377870

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1O)C1C(CC2)C2(CCC(O)CC2(O)CC1)C)C
• InChI: InChI=1/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=191.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -3.72614
• SlogP: 2.2201
• Reactive groups: 1

Topological Properties

• Globularity: 0.179601
• Sterimol/B1: 2.42955
• Sterimol/B2: 2.66418
• Sterimol/B3: 5.63371
• Sterimol/B4: 5.85086
• Sterimol/L: 16.4698

Surface and Volume Properties

• Accessible surface: 583.947
• Positive charged surface: 386.905
• Negative charged surface: 197.042
• Volume: 384
• Hydrophobic surface: 368.478
• Hydrophilic surface: 215.469

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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