NCID-ZINC04429115

MMsINC code: MMs02387282

• Type: Neutral
• Formula: C₂₂H₂₈O₆
• SMILES: O1C2(CCC3C4C(C5(C(=CC(=O)CC5)CC4)C)C(=O)CC23C)C(O)C(O)C1=O
• InChI: InChI=1/C22H28O6/c1-20-7-5-12(23)9-11(20)3-4-13-14-6-8-22(18(26)17(25)19(27)28-22)21(14,2)10-15(24)16(13)20/h9,13-14,16-18,25-26H,3-8,10H2,1-2H3/t13-,14+,16+,17-,18+,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=180.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.46 g/mol
• logS: -3.05462
• SlogP: 1.7147
• Reactive groups: 1

Topological Properties

• Globularity: 0.112307
• Sterimol/B1: 2.20976
• Sterimol/B2: 3.54294
• Sterimol/B3: 5.12297
• Sterimol/B4: 5.77209
• Sterimol/L: 16.5512

Surface and Volume Properties

• Accessible surface: 559.378
• Positive charged surface: 368.519
• Negative charged surface: 190.859
• Volume: 355.5
• Hydrophobic surface: 337.51
• Hydrophilic surface: 221.868

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