PUBCHEM-ZINC05226093

MMsINC code: MMs03225612

• Type: Neutral
• Formula: C₂₅H₃₄O₇
• SMILES: O1CC(=CC1=O)C1CC2(CCC3C(CCC4(O)CC(OC(=O)C)CCC34C=O)C2(O)C1)C
• InChI: InChI=1/C25H34O7/c1-15(27)32-18-3-7-23(14-26)19-4-6-22(2)10-17(16-9-21(28)31-13-16)11-25(22,30)20(19)5-8-24(23,29)12-18/h9,14,17-20,29-30H,3-8,10-13H2,1-2H3/t17-,18+,19+,20+,22+,23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=148.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.54 g/mol
• logS: -3.24898
• SlogP: 2.469
• Reactive groups: 1

Topological Properties

• Globularity: 0.249461
• Sterimol/B1: 3.00223
• Sterimol/B2: 4.44409
• Sterimol/B3: 6.3578
• Sterimol/B4: 7.49533
• Sterimol/L: 15.5211

Surface and Volume Properties

• Accessible surface: 640.027
• Positive charged surface: 426.664
• Negative charged surface: 213.363
• Volume: 414.125
• Hydrophobic surface: 388.37
• Hydrophilic surface: 251.657

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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