PUBCHEM-ZINC05260491

MMsINC code: MMs03228678

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₁₃
• SMILES: O1C(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(NC(=O)C)C1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C20H28N2O13/c1-8(25)21-13-18(35-20-17(29)16(28)14(26)11(6-23)34-20)15(27)12(7-24)33-19(13)32-10-4-2-9(3-5-10)22(30)31/h2-5,11-20,23-24,26-29H,6-7H2,1H3,(H,21,25)/t11-,12-,13+,14+,15+,16+,17+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=181.019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.445 g/mol
• logS: -1.67724
• SlogP: -3.2585
• Reactive groups: 0

Topological Properties

• Globularity: 0.200571
• Sterimol/B1: 2.11137
• Sterimol/B2: 3.57213
• Sterimol/B3: 6.31823
• Sterimol/B4: 10.8776
• Sterimol/L: 17.9616

Surface and Volume Properties

• Accessible surface: 751.276
• Positive charged surface: 494.124
• Negative charged surface: 257.152
• Volume: 418.125
• Hydrophobic surface: 395.446
• Hydrophilic surface: 355.83

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: 3
• Oprea's lead like rule: 0