PUBCHEM-ZINC05132446

MMsINC code: MMs03207406

• Type: Neutral
• Formula: C₂₂H₃₂O₅
• SMILES: O1C2C(CC(OC(=O)C)C(O)(CC\C=C(\CC\C=C(/C2)\C)/C)C)C(=C)C1=O
• InChI: InChI=1/C22H32O5/c1-14-8-6-9-15(2)12-19-18(16(3)21(24)27-19)13-20(26-17(4)23)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10-,15-9+/t18-,19+,20+,22+/m0/s1

Potential Energy
Epot(MMFF94)=152.168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.493 g/mol
• logS: -3.32945
• SlogP: 4.0137
• Reactive groups: 0

Topological Properties

• Globularity: 0.287496
• Sterimol/B1: 4.04494
• Sterimol/B2: 5.29683
• Sterimol/B3: 5.7728
• Sterimol/B4: 5.99385
• Sterimol/L: 14.7897

Surface and Volume Properties

• Accessible surface: 573.835
• Positive charged surface: 351.115
• Negative charged surface: 222.72
• Volume: 381.75
• Hydrophobic surface: 388.06
• Hydrophilic surface: 185.775

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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