PUBCHEM-ZINC05764521

MMsINC code: MMs03378044

• Type: Neutral
• Formula: C₂₄H₃₂O₅
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(=CC(O)CC1)CC3)CO
• InChI: InChI=1/C24H32O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,12-13,17-20,25-26,28H,3-4,6-11,14H2,1H3/t17-,18-,19+,20+,22-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=300.049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.515 g/mol
• logS: -3.49838
• SlogP: 3.0105
• Reactive groups: 0

Topological Properties

• Globularity: 0.141441
• Sterimol/B1: 2.34103
• Sterimol/B2: 3.87844
• Sterimol/B3: 5.13434
• Sterimol/B4: 5.64925
• Sterimol/L: 17.3112

Surface and Volume Properties

• Accessible surface: 578.315
• Positive charged surface: 395.27
• Negative charged surface: 183.046
• Volume: 375.875
• Hydrophobic surface: 383.673
• Hydrophilic surface: 194.642

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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