PUBCHEM-ZINC05132412

MMsINC code: MMs03207379

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: OC1(C2C(C(O)(CC(=O)\C=C(\CCC(C(C)C)C2=O)/C)C)C(O)C1)C
• InChI: InChI=1/C20H32O5/c1-11(2)14-7-6-12(3)8-13(21)9-19(4,24)16-15(22)10-20(5,25)17(16)18(14)23/h8,11,14-17,22,24-25H,6-7,9-10H2,1-5H3/b12-8-/t14-,15+,16-,17-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=129.494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.86171
• SlogP: 2.026
• Reactive groups: 1

Topological Properties

• Globularity: 0.183384
• Sterimol/B1: 2.45388
• Sterimol/B2: 3.53822
• Sterimol/B3: 4.24379
• Sterimol/B4: 8.33065
• Sterimol/L: 11.9864

Surface and Volume Properties

• Accessible surface: 551.881
• Positive charged surface: 399.118
• Negative charged surface: 152.763
• Volume: 352.375
• Hydrophobic surface: 367.294
• Hydrophilic surface: 184.587

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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