PUBCHEM-ZINC05247544

MMsINC code: MMs03227566

• Type: Neutral
• Formula: C₂₂H₃₆O₈
• SMILES: OC12CC(O)CC(O)C1(C1C(CC2)C2(O)CCC(C(OCC)=O)C2(CC1O)C)CO
• InChI: InChI=1/C22H36O8/c1-3-30-18(27)14-5-7-22(29)13-4-6-20(28)9-12(24)8-16(26)21(20,11-23)17(13)15(25)10-19(14,22)2/h12-17,23-26,28-29H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,17-,19+,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=179.43 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.522 g/mol
• logS: -1.25656
• SlogP: -0.2869
• Reactive groups: 0

Topological Properties

• Globularity: 0.200513
• Sterimol/B1: 2.08949
• Sterimol/B2: 3.69158
• Sterimol/B3: 5.21239
• Sterimol/B4: 7.87804
• Sterimol/L: 15.3244

Surface and Volume Properties

• Accessible surface: 612.089
• Positive charged surface: 472.771
• Negative charged surface: 139.318
• Volume: 394.75
• Hydrophobic surface: 358.42
• Hydrophilic surface: 253.669

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 1