AURORAFEINCHEMIE-ZINC04268209

MMsINC code: MMs00469168

• Type: Neutral
• Formula: C₂₂H₃₄O₆
• SMILES: O(C(=O)C)C1C2C3(C(=O)C(C(C1)C3O)C)C(O)CC1C(CCCC12CO)(C)C
• InChI: InChI=1/C22H34O6/c1-11-13-8-14(28-12(2)24)17-21(10-23)7-5-6-20(3,4)15(21)9-16(25)22(17,18(11)26)19(13)27/h11,13-17,19,23,25,27H,5-10H2,1-4H3/t11-,13+,14+,15-,16-,17+,19-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=165.197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.508 g/mol
• logS: -3.40118
• SlogP: 1.6899
• Reactive groups: 0

Topological Properties

• Globularity: 0.224837
• Sterimol/B1: 3.68886
• Sterimol/B2: 4.20585
• Sterimol/B3: 5.1458
• Sterimol/B4: 6.75485
• Sterimol/L: 13.3685

Surface and Volume Properties

• Accessible surface: 572.146
• Positive charged surface: 408.272
• Negative charged surface: 163.874
• Volume: 375.25
• Hydrophobic surface: 367.981
• Hydrophilic surface: 204.165

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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