ALFAAESAR-ZINC04095479

MMsINC code: MMs00024505

• Type: Neutral
• Formula: C₁₉H₂₄O₆
• SMILES: O1C23C(C(C)(C(O)CC2)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(O)=O
• InChI: InChI=1/C19H24O6/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/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=105.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.395 g/mol
• logS: -1.54854
• SlogP: 1.2511
• Reactive groups: 0

Topological Properties

• Globularity: 0.208364
• Sterimol/B1: 3.51
• Sterimol/B2: 4.154
• Sterimol/B3: 4.84162
• Sterimol/B4: 6.08541
• Sterimol/L: 12.904

Surface and Volume Properties

• Accessible surface: 504.663
• Positive charged surface: 321.306
• Negative charged surface: 183.357
• Volume: 312.5
• Hydrophobic surface: 272.224
• Hydrophilic surface: 232.439

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