PUBCHEM-ZINC05166589

MMsINC code: MMs03219029

• Type: Neutral
• Formula: C₂₂H₂₈O₇
• SMILES: O1CC2(C3C4(CC(CC3O)C(=C)C4=O)C1=O)C(C=O)C(CCC2OC(=O)C)(C)C
• InChI: InChI=1/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3/t13-,14+,15+,16-,17-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=151.548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.459 g/mol
• logS: -2.88729
• SlogP: 1.6088
• Reactive groups: 1

Topological Properties

• Globularity: 0.321758
• Sterimol/B1: 2.2008
• Sterimol/B2: 4.00421
• Sterimol/B3: 5.21546
• Sterimol/B4: 9.88546
• Sterimol/L: 13.2257

Surface and Volume Properties

• Accessible surface: 561.34
• Positive charged surface: 337.156
• Negative charged surface: 224.183
• Volume: 366.875
• Hydrophobic surface: 346.879
• Hydrophilic surface: 214.461

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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