PUBCHEM-ZINC06032354

MMsINC code: MMs03505070

• Type: Neutral
• Formula: C₂₁H₂₈O₇
• SMILES: O1CC2OC(=O)C3C(CCC4=COC1(C)C24O)C1(CC(O)C(O)CC1=CC3)C
• InChI: InChI=1/C21H28O7/c1-19-8-16(23)15(22)7-11(19)3-5-13-14(19)6-4-12-9-26-20(2)21(12,25)17(10-27-20)28-18(13)24/h3,9,13-17,22-23,25H,4-8,10H2,1-2H3/t13-,14+,15-,16-,17-,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=251.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.448 g/mol
• logS: -1.94679
• SlogP: 1.168
• Reactive groups: 0

Topological Properties

• Globularity: 0.141167
• Sterimol/B1: 2.41996
• Sterimol/B2: 3.86936
• Sterimol/B3: 5.78892
• Sterimol/B4: 5.8167
• Sterimol/L: 15.3905

Surface and Volume Properties

• Accessible surface: 550.473
• Positive charged surface: 360.277
• Negative charged surface: 190.196
• Volume: 348.75
• Hydrophobic surface: 325.379
• Hydrophilic surface: 225.094

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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