SIAL-ZINC04543516

MMsINC code: MMs03921545

• Type: Neutral
• Formula: C₂₂H₃₄O₆
• SMILES: O1C2(C)C(O)(C3(C(C(O)C2OC(=O)C)C(CCC3)(C)C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(25)17(27-13(2)23)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3/t15-,16-,17-,19-,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=202.382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.508 g/mol
• logS: -4.37292
• SlogP: 2.5491
• Reactive groups: 0

Topological Properties

• Globularity: 0.232624
• Sterimol/B1: 2.12543
• Sterimol/B2: 3.61558
• Sterimol/B3: 4.81162
• Sterimol/B4: 9.67472
• Sterimol/L: 12.8419

Surface and Volume Properties

• Accessible surface: 582.894
• Positive charged surface: 373.493
• Negative charged surface: 209.401
• Volume: 382
• Hydrophobic surface: 391.775
• Hydrophilic surface: 191.119

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