NCID-ZINC05574678

MMsINC code: MMs02477123

• 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)=126.946 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: 0.550027
• Sterimol/B1: 2.94118
• Sterimol/B2: 4.2012
• Sterimol/B3: 6.74627
• Sterimol/B4: 7.61165
• Sterimol/L: 13.0226

Surface and Volume Properties

• Accessible surface: 571.65
• Positive charged surface: 353.344
• Negative charged surface: 218.306
• Volume: 381.25
• Hydrophobic surface: 410.44
• Hydrophilic surface: 161.21

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