PUBCHEM-ZINC05132185

MMsINC code: MMs03207145

• Type: Neutral
• Formula: C₂₁H₃₈O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(C(O)(C)C)CC\C(=C\CCC(O)(C=C)C)\C
• InChI: InChI=1/C21H38O8/c1-6-21(5,27)11-7-8-13(2)9-10-15(20(3,4)26)29-19-18(25)17(24)16(23)14(12-22)28-19/h6,8,14-19,22-27H,1,7,9-12H2,2-5H3/b13-8-/t14-,15+,16-,17+,18-,19+,21-/m1/s1

Potential Energy
Epot(MMFF94)=131.761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.527 g/mol
• logS: -1.79851
• SlogP: 0.3861
• Reactive groups: 0

Topological Properties

• Globularity: 0.221594
• Sterimol/B1: 2.27716
• Sterimol/B2: 3.69671
• Sterimol/B3: 8.0738
• Sterimol/B4: 8.16772
• Sterimol/L: 16.6712

Surface and Volume Properties

• Accessible surface: 688.439
• Positive charged surface: 489.431
• Negative charged surface: 199.009
• Volume: 417.125
• Hydrophobic surface: 382.234
• Hydrophilic surface: 306.205

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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