PUBCHEM-ZINC05247515

MMsINC code: MMs03227548

• Type: Neutral
• Formula: C₂₂H₃₄O₈
• SMILES: OC12CC(=O)CC(O)C1(C1C(CC2)C2(O)CCC(C(OCC)=O)C2(CC1O)C)CO
• InChI: InChI=1/C22H34O8/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/h13-17,23,25-26,28-29H,3-11H2,1-2H3/t13-,14-,15-,16+,17-,19+,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=177.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.506 g/mol
• logS: -1.15075
• SlogP: -0.0787
• Reactive groups: 0

Topological Properties

• Globularity: 0.337426
• Sterimol/B1: 2.50059
• Sterimol/B2: 3.77778
• Sterimol/B3: 5.13644
• Sterimol/B4: 9.12215
• Sterimol/L: 12.3798

Surface and Volume Properties

• Accessible surface: 583.106
• Positive charged surface: 438.969
• Negative charged surface: 144.137
• Volume: 387
• Hydrophobic surface: 354.368
• Hydrophilic surface: 228.738

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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