PUBCHEM-ZINC05821408

MMsINC code: MMs03400454

• Type: Neutral
• Formula: C₂₁H₂₈O₉
• SMILES: O(C(=O)\C=C\c1cc(OC)c(O)cc1)C1CC(O)(CC(O)C1O)C(OCCCC)=O
• InChI: InChI=1/C21H28O9/c1-3-4-9-29-20(26)21(27)11-15(23)19(25)17(12-21)30-18(24)8-6-13-5-7-14(22)16(10-13)28-2/h5-8,10,15,17,19,22-23,25,27H,3-4,9,11-12H2,1-2H3/b8-6+/t15-,17-,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=121.116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.446 g/mol
• logS: -3.35799
• SlogP: 0.9158
• Reactive groups: 0

Topological Properties

• Globularity: 0.0424659
• Sterimol/B1: 2.99669
• Sterimol/B2: 3.17133
• Sterimol/B3: 4.97246
• Sterimol/B4: 6.50828
• Sterimol/L: 23.5204

Surface and Volume Properties

• Accessible surface: 744.156
• Positive charged surface: 525.456
• Negative charged surface: 218.701
• Volume: 391
• Hydrophobic surface: 507.776
• Hydrophilic surface: 236.38

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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