PUBCHEM-ZINC04098130

MMsINC code: MMs03090813

• Type: Neutral
• Formula: C₂₂H₃₀O₇
• SMILES: O1C2C(C(OC(=O)C)(C)C1=O)C(OC(=O)\C(=C/C)\C)CC(O)(C1C2C(=CC1)C)C
• InChI: InChI=1/C22H30O7/c1-7-11(2)19(24)27-15-10-21(5,26)14-9-8-12(3)16(14)18-17(15)22(6,20(25)28-18)29-13(4)23/h7-8,14-18,26H,9-10H2,1-6H3/b11-7-/t14-,15-,16+,17+,18-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=155.843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.475 g/mol
• logS: -3.39344
• SlogP: 2.4649
• Reactive groups: 0

Topological Properties

• Globularity: 0.165766
• Sterimol/B1: 2.49538
• Sterimol/B2: 5.36251
• Sterimol/B3: 5.44739
• Sterimol/B4: 7.76002
• Sterimol/L: 15.4588

Surface and Volume Properties

• Accessible surface: 625.855
• Positive charged surface: 393.141
• Negative charged surface: 232.714
• Volume: 384
• Hydrophobic surface: 457.316
• Hydrophilic surface: 168.539

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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