PUBCHEM-ZINC05599142

MMsINC code: MMs03319138

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: O1C(CC)C(\C=C\C=C\C(=O)C(CC(C)C(O)C(\C=C/C1=O)C)C)C
• InChI: InChI=1/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11-/t14-,15-,16+,17-,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=129.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -3.17918
• SlogP: 3.8549
• Reactive groups: 1

Topological Properties

• Globularity: 0.125615
• Sterimol/B1: 3.56714
• Sterimol/B2: 3.59431
• Sterimol/B3: 4.08272
• Sterimol/B4: 6.60309
• Sterimol/L: 14.6302

Surface and Volume Properties

• Accessible surface: 567.806
• Positive charged surface: 393.825
• Negative charged surface: 173.981
• Volume: 363.5
• Hydrophobic surface: 418.011
• Hydrophilic surface: 149.795

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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