NCID-ZINC04705845

MMsINC code: MMs02394486

• Type: Neutral
• Formula: C₂₂H₃₂O₅
• SMILES: O1C2CC(C(=C)C1=O)C(OC(=O)C)C\C(=C/CC\C(=C\CCC2(O)C)\C)\C
• InChI: InChI=1/C22H32O5/c1-14-8-6-9-15(2)12-19(26-17(4)23)18-13-20(27-21(24)16(18)3)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+/m1/s1

Potential Energy
Epot(MMFF94)=140.56 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: 0.2806
• Sterimol/B1: 3.13015
• Sterimol/B2: 4.23176
• Sterimol/B3: 5.29342
• Sterimol/B4: 7.04023
• Sterimol/L: 14.3311

Surface and Volume Properties

• Accessible surface: 578.14
• Positive charged surface: 375.074
• Negative charged surface: 203.066
• Volume: 377.5
• Hydrophobic surface: 431.129
• Hydrophilic surface: 147.011

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