NCID-ZINC05439125

MMsINC code: MMs02462722

• Type: Neutral
• Formula: C₂₂H₃₄O₄
• SMILES: O(C(=O)C)C1C=C2C(CC3(O)C1(CCCC3=C)C)(CCC2(O)C(C)C)C
• InChI: InChI=1/C22H34O4/c1-14(2)21(24)11-10-19(5)13-22(25)15(3)8-7-9-20(22,6)18(12-17(19)21)26-16(4)23/h12,14,18,24-25H,3,7-11,13H2,1-2,4-6H3/t18-,19-,20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=152.075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.51 g/mol
• logS: -3.55351
• SlogP: 3.9129
• Reactive groups: 0

Topological Properties

• Globularity: 0.292573
• Sterimol/B1: 2.81317
• Sterimol/B2: 4.3634
• Sterimol/B3: 5.91049
• Sterimol/B4: 6.07482
• Sterimol/L: 13.7285

Surface and Volume Properties

• Accessible surface: 555.531
• Positive charged surface: 374.822
• Negative charged surface: 180.71
• Volume: 367.125
• Hydrophobic surface: 393.136
• Hydrophilic surface: 162.395

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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