PUBCHEM-ZINC06038042

MMsINC code: MMs03508137

• Type: Neutral
• Formula: C₂₂H₃₀O₅
• SMILES: OC1(CCC2C3C(C4(CC(C)C(=O)C=C4CC3)C)C(=O)CC12C)C(=O)CO
• InChI: InChI=1/C22H30O5/c1-12-9-20(2)13(8-16(12)24)4-5-14-15-6-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20/h8,12,14-15,19,23,27H,4-7,9-11H2,1-3H3/t12-,14-,15-,19+,20-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=153.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.477 g/mol
• logS: -3.03073
• SlogP: 2.2358
• Reactive groups: 1

Topological Properties

• Globularity: 0.123094
• Sterimol/B1: 2.34314
• Sterimol/B2: 2.90043
• Sterimol/B3: 4.95426
• Sterimol/B4: 7.2318
• Sterimol/L: 15.5695

Surface and Volume Properties

• Accessible surface: 557.526
• Positive charged surface: 370.977
• Negative charged surface: 186.55
• Volume: 356
• Hydrophobic surface: 352.302
• Hydrophilic surface: 205.224

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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