PUBCHEM-ZINC04097897

MMsINC code: MMs03090674

• Type: Neutral
• Formula: C₂₂H₃₆O₇
• SMILES: O(C(=O)C)C1C2CCC3C1(CC(O)C1(O)C(CC(O)C1(C)C)C3(O)C)CC2(O)C
• InChI: InChI=1/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17+,19-,20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=273.572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.523 g/mol
• logS: -2.03719
• SlogP: 0.7391
• Reactive groups: 0

Topological Properties

• Globularity: 0.309351
• Sterimol/B1: 2.50177
• Sterimol/B2: 3.04887
• Sterimol/B3: 6.38037
• Sterimol/B4: 8.43932
• Sterimol/L: 13.7667

Surface and Volume Properties

• Accessible surface: 546.279
• Positive charged surface: 387.314
• Negative charged surface: 158.965
• Volume: 379.25
• Hydrophobic surface: 322.831
• Hydrophilic surface: 223.448

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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