ALFAAESAR-ZINC05224986

MMsINC code: MMs00025392

• Type: Neutral
• Formula: C₁₉H₂₂O₆
• SMILES: O1C23C(C(C)(C(O)C=C2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(O)=O
• InChI: InChI=1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13+,16+,17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=115.824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.379 g/mol
• logS: -1.65082
• SlogP: 1.0271
• Reactive groups: 0

Topological Properties

• Globularity: 0.211844
• Sterimol/B1: 4.31988
• Sterimol/B2: 4.41033
• Sterimol/B3: 4.58432
• Sterimol/B4: 5.96153
• Sterimol/L: 12.6364

Surface and Volume Properties

• Accessible surface: 504.586
• Positive charged surface: 305.233
• Negative charged surface: 199.354
• Volume: 309.375
• Hydrophobic surface: 238.563
• Hydrophilic surface: 266.023

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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