NCID-ZINC05808086

MMsINC code: MMs02498144

• Type: Neutral
• Formula: C₂₂H₂₈O₆
• SMILES: O1CC23C(C(O)C1(O)C14C2CCC(C1)C(=C)C4OC(=O)C)C(C=CC3=O)(C)C
• InChI: InChI=1/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)18(11)28-12(2)23)17(25)16(20)19(3,4)8-7-15(20)24/h7-8,13-14,16-18,25-26H,1,5-6,9-10H2,2-4H3/t13-,14-,16+,17+,18+,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=175.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.46 g/mol
• logS: -3.52242
• SlogP: 1.7516
• Reactive groups: 1

Topological Properties

• Globularity: 0.400045
• Sterimol/B1: 2.48049
• Sterimol/B2: 4.43236
• Sterimol/B3: 4.54646
• Sterimol/B4: 8.0533
• Sterimol/L: 13.0337

Surface and Volume Properties

• Accessible surface: 537.569
• Positive charged surface: 355.719
• Negative charged surface: 181.85
• Volume: 357.5
• Hydrophobic surface: 382.024
• Hydrophilic surface: 155.545

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