AURORAFEINCHEMIE-ZINC04085599

MMsINC code: MMs00468160

• Type: Neutral
• Formula: C₂₀H₃₄O₆
• SMILES: O1CC(CC12C1(C(CCC2C)C(CO)(C)C(O)CC1)C)(CC(O)=O)CO
• InChI: InChI=1/C20H34O6/c1-13-4-5-14-17(2,10-21)15(23)6-7-18(14,3)20(13)9-19(11-22,12-26-20)8-16(24)25/h13-15,21-23H,4-12H2,1-3H3,(H,24,25)/t13-,14-,15+,17+,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=154.125 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.486 g/mol
• logS: -1.7591
• SlogP: 1.8046
• Reactive groups: 0

Topological Properties

• Globularity: 0.223076
• Sterimol/B1: 2.39052
• Sterimol/B2: 3.74061
• Sterimol/B3: 4.33103
• Sterimol/B4: 8.84583
• Sterimol/L: 14.0534

Surface and Volume Properties

• Accessible surface: 551.908
• Positive charged surface: 418.976
• Negative charged surface: 132.932
• Volume: 355.125
• Hydrophobic surface: 306.497
• Hydrophilic surface: 245.411

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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