AURORAFEINCHEMIE-ZINC04268247

MMsINC code: MMs00469179

• Type: Neutral
• Formula: C₂₂H₃₂O₆
• SMILES: O(C(=O)C)C1C2C3(C(=O)C(C(C1)C3O)=C)C(O)CC1C(CCCC12CO)(C)C
• InChI: InChI=1/C22H32O6/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/h13-17,19,23,25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16+,17-,19+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=163.091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.492 g/mol
• logS: -3.50346
• SlogP: 1.61
• Reactive groups: 1

Topological Properties

• Globularity: 0.230906
• Sterimol/B1: 2.33702
• Sterimol/B2: 2.76845
• Sterimol/B3: 5.98478
• Sterimol/B4: 7.99871
• Sterimol/L: 13.4495

Surface and Volume Properties

• Accessible surface: 570.446
• Positive charged surface: 392.581
• Negative charged surface: 177.865
• Volume: 372
• Hydrophobic surface: 349.066
• Hydrophilic surface: 221.38

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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