NCID-ZINC04972908

MMsINC code: MMs02421678

• Type: Neutral
• Formula: C₂₄H₃₀O₆
• SMILES: O1C=C(C=CC1=O)C1C2(CCC3C(CCC4=CC(O)CCC34C=O)C2(O)CC1O)C
• InChI: InChI=1/C24H30O6/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22,29)11-19(27)21(22)14-2-5-20(28)30-12-14/h2,5,10,12-13,16-19,21,26-27,29H,3-4,6-9,11H2,1H3/t16-,17-,18+,19+,21+,22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=208.783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.498 g/mol
• logS: -3.32916
• SlogP: 2.1879
• Reactive groups: 1

Topological Properties

• Globularity: 0.192291
• Sterimol/B1: 3.41941
• Sterimol/B2: 4.40243
• Sterimol/B3: 5.07079
• Sterimol/B4: 5.41839
• Sterimol/L: 15.8699

Surface and Volume Properties

• Accessible surface: 593.018
• Positive charged surface: 395.189
• Negative charged surface: 197.829
• Volume: 380.125
• Hydrophobic surface: 353.35
• Hydrophilic surface: 239.668

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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