PUBCHEM-ZINC04557128

MMsINC code: MMs03133775

• Type: Neutral
• Formula: C₂₁H₂₅NO₁₁
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(Oc1cc2OC(=O)C=C(c2cc1)C)C(O)=O
• InChI: InChI=1/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17-,18+,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=170.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.427 g/mol
• logS: -3.0666
• SlogP: -1.4628
• Reactive groups: 0

Topological Properties

• Globularity: 0.134077
• Sterimol/B1: 3.50814
• Sterimol/B2: 5.37287
• Sterimol/B3: 5.53596
• Sterimol/B4: 6.17548
• Sterimol/L: 16.9182

Surface and Volume Properties

• Accessible surface: 660.889
• Positive charged surface: 424.826
• Negative charged surface: 236.063
• Volume: 396.5
• Hydrophobic surface: 358.777
• Hydrophilic surface: 302.112

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0