AURORAFEINCHEMIE-ZINC04268250

MMsINC code: MMs00469180

• Type: Neutral
• Formula: C₂₂H₃₀O₇
• SMILES: O1CC2(C3C(C4C5(C(=O)C(C(CC4OC(=O)C)C5O)=C)C(O)C3)(CCC2)C1O)C
• InChI: InChI=1/C22H30O7/c1-10-12-7-13(29-11(2)23)16-21-6-4-5-20(3,9-28-19(21)27)14(21)8-15(24)22(16,17(10)25)18(12)26/h12-16,18-19,24,26-27H,1,4-9H2,2-3H3/t12-,13-,14+,15+,16-,18+,19+,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=143.699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.475 g/mol
• logS: -2.09466
• SlogP: 0.9464
• Reactive groups: 1

Topological Properties

• Globularity: 0.227812
• Sterimol/B1: 2.41487
• Sterimol/B2: 2.90238
• Sterimol/B3: 5.9142
• Sterimol/B4: 8.07819
• Sterimol/L: 13.5321

Surface and Volume Properties

• Accessible surface: 563.69
• Positive charged surface: 396.568
• Negative charged surface: 167.122
• Volume: 366.125
• Hydrophobic surface: 354.355
• Hydrophilic surface: 209.335

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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