PUBCHEM-ZINC05166724

MMsINC code: MMs03219119

• Type: Neutral
• Formula: C₂₂H₃₄O₇
• 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/C22H34O7/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/h12-14,16-17,25-28H,6-10H2,1-5H3/t12-,13+,14-,16+,17-,19+,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=210.367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.507 g/mol
• logS: -1.93138
• SlogP: 0.9473
• Reactive groups: 0

Topological Properties

• Globularity: 0.252959
• Sterimol/B1: 2.13783
• Sterimol/B2: 3.32731
• Sterimol/B3: 4.93873
• Sterimol/B4: 8.8548
• Sterimol/L: 13.4985

Surface and Volume Properties

• Accessible surface: 566.319
• Positive charged surface: 370.139
• Negative charged surface: 196.18
• Volume: 378.625
• Hydrophobic surface: 358.428
• Hydrophilic surface: 207.891

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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