PUBCHEM-ZINC04534244

MMsINC code: MMs03130969

• Type: Neutral
• Formula: C₂₁H₃₁NO₁₁
• SMILES: O1C(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(NC(=O)C)C1OCc1ccccc1
• InChI: InChI=1/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14+,15+,16+,17+,18+,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=153.899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.475 g/mol
• logS: -0.95283
• SlogP: -2.7625
• Reactive groups: 0

Topological Properties

• Globularity: 0.241779
• Sterimol/B1: 2.37265
• Sterimol/B2: 2.56377
• Sterimol/B3: 8.5289
• Sterimol/B4: 9.40176
• Sterimol/L: 17.6857

Surface and Volume Properties

• Accessible surface: 763.088
• Positive charged surface: 548.74
• Negative charged surface: 214.348
• Volume: 419.375
• Hydrophobic surface: 480.551
• Hydrophilic surface: 282.537

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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