PUBCHEM-ZINC05260508

MMsINC code: MMs03228685

• Type: Neutral
• Formula: C₁₈H₂₅NO₁₃
• SMILES: O1C(CO)C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C18H25NO13/c20-5-9-11(22)13(24)15(26)17(30-9)32-16-14(25)12(23)10(6-21)31-18(16)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=190.823 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.392 g/mol
• logS: -1.29477
• SlogP: -3.4023
• Reactive groups: 0

Topological Properties

• Globularity: 0.18424
• Sterimol/B1: 2.89589
• Sterimol/B2: 3.81132
• Sterimol/B3: 6.00357
• Sterimol/B4: 7.76524
• Sterimol/L: 16.7806

Surface and Volume Properties

• Accessible surface: 683.69
• Positive charged surface: 465.772
• Negative charged surface: 217.918
• Volume: 378.25
• Hydrophobic surface: 323.607
• Hydrophilic surface: 360.083

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