PUBCHEM-ZINC05764372

MMsINC code: MMs03377873

• 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)=184.35 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: 0.194039
• Sterimol/B1: 2.81135
• Sterimol/B2: 2.90965
• Sterimol/B3: 5.52371
• Sterimol/B4: 6.47088
• Sterimol/L: 15.447

Surface and Volume Properties

• Accessible surface: 570.769
• Positive charged surface: 373.786
• Negative charged surface: 196.984
• Volume: 383.625
• Hydrophobic surface: 346.792
• Hydrophilic surface: 223.977

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