NCID-ZINC05439134

MMsINC code: MMs02462725

• 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)=154.013 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: 0.317192
• Sterimol/B1: 3.86075
• Sterimol/B2: 5.35274
• Sterimol/B3: 6.00591
• Sterimol/B4: 7.01309
• Sterimol/L: 11.9746

Surface and Volume Properties

• Accessible surface: 565.036
• Positive charged surface: 381.994
• Negative charged surface: 183.042
• Volume: 364.5
• Hydrophobic surface: 397.563
• Hydrophilic surface: 167.473

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