PUBCHEM-ZINC05764375

MMsINC code: MMs03377876

• 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)=208.397 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: 0.149076
• Sterimol/B1: 2.88019
• Sterimol/B2: 3.07714
• Sterimol/B3: 5.14234
• Sterimol/B4: 5.62562
• Sterimol/L: 16.5908

Surface and Volume Properties

• Accessible surface: 586.198
• Positive charged surface: 388.987
• Negative charged surface: 197.21
• Volume: 383.5
• Hydrophobic surface: 366.864
• Hydrophilic surface: 219.334

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