NCID-ZINC04429118

MMsINC code: MMs02387285

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=144.556 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: 0.169102
• Sterimol/B1: 2.94174
• Sterimol/B2: 3.39646
• Sterimol/B3: 5.14508
• Sterimol/B4: 6.10553
• Sterimol/L: 15.5928

Surface and Volume Properties

• Accessible surface: 549.563
• Positive charged surface: 344.752
• Negative charged surface: 204.811
• Volume: 355
• Hydrophobic surface: 322.533
• Hydrophilic surface: 227.03

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