PUBCHEM-ZINC06438014

MMsINC code: MMs03728535

• Type: Neutral
• Formula: C₂₂H₃₀O₆
• SMILES: O(C(=O)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C1)C)CO)C2(C)C
• InChI: InChI=1/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=151.082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.476 g/mol
• logS: -2.04517
• SlogP: 1.5301
• Reactive groups: 1

Topological Properties

• Globularity: 0.234101
• Sterimol/B1: 2.29391
• Sterimol/B2: 5.17329
• Sterimol/B3: 6.32054
• Sterimol/B4: 6.82535
• Sterimol/L: 15.1173

Surface and Volume Properties

• Accessible surface: 606.044
• Positive charged surface: 411.928
• Negative charged surface: 194.116
• Volume: 373.375
• Hydrophobic surface: 424.52
• Hydrophilic surface: 181.524

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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