NCID-ZINC05104544

MMsINC code: MMs02440868

• Type: Neutral
• Formula: C₂₁H₃₂O₅
• SMILES: O1CC(CC2C3(C(CCC12C=O)C(CCC3)(C(O)=O)C)C)C(=O)C(C)C
• InChI: InChI=1/C21H32O5/c1-13(2)17(23)14-10-16-19(3)7-5-8-20(4,18(24)25)15(19)6-9-21(16,12-22)26-11-14/h12-16H,5-11H2,1-4H3,(H,24,25)/t14-,15-,16+,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=121.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.482 g/mol
• logS: -3.2468
• SlogP: 3.493
• Reactive groups: 1

Topological Properties

• Globularity: 0.245804
• Sterimol/B1: 3.32283
• Sterimol/B2: 3.63712
• Sterimol/B3: 4.90708
• Sterimol/B4: 6.75907
• Sterimol/L: 14.2266

Surface and Volume Properties

• Accessible surface: 548.623
• Positive charged surface: 385.062
• Negative charged surface: 163.562
• Volume: 357.875
• Hydrophobic surface: 363.85
• Hydrophilic surface: 184.773

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1