PUBCHEM-ZINC04096474

MMsINC code: MMs03089938

• Type: Neutral
• Formula: C₂₁H₂₇NO₁₁
• SMILES: O1CC(O)C(O)C(O)C1OC1C(O)C(O)C(OC(=O)Cc2c3c([nH]c2)cccc3)C(O)C1O
• InChI: InChI=1/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14-,15-,16-,17+,18+,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=171.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.443 g/mol
• logS: -1.16389
• SlogP: -3.09643
• Reactive groups: 1

Topological Properties

• Globularity: 0.0458901
• Sterimol/B1: 2.50789
• Sterimol/B2: 2.99751
• Sterimol/B3: 4.69462
• Sterimol/B4: 8.70097
• Sterimol/L: 19.038

Surface and Volume Properties

• Accessible surface: 713.609
• Positive charged surface: 510.296
• Negative charged surface: 199.703
• Volume: 401.125
• Hydrophobic surface: 391.086
• Hydrophilic surface: 322.523

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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