PUBCHEM-ZINC05821366

MMsINC code: MMs03400422

• Type: Neutral
• Formula: C₂₁H₂₈O₉
• SMILES: O(C(=O)\C=C\c1cc(OC)c(O)cc1)C1C(O)CC(O)(CC1O)C(OCCCC)=O
• InChI: InChI=1/C21H28O9/c1-3-4-9-29-20(26)21(27)11-15(23)19(16(24)12-21)30-18(25)8-6-13-5-7-14(22)17(10-13)28-2/h5-8,10,15-16,19,22-24,27H,3-4,9,11-12H2,1-2H3/b8-6+/t15-,16-,19-,21+/m1/s1

Potential Energy
Epot(MMFF94)=114.872 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: 0.0329711
• Sterimol/B1: 2.56412
• Sterimol/B2: 3.4308
• Sterimol/B3: 4.87621
• Sterimol/B4: 6.24219
• Sterimol/L: 23.9994

Surface and Volume Properties

• Accessible surface: 744.304
• Positive charged surface: 518.071
• Negative charged surface: 226.233
• Volume: 390.625
• Hydrophobic surface: 495.79
• Hydrophilic surface: 248.514

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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