PUBCHEM-ZINC05260517

MMsINC code: MMs03228689

• Type: Neutral
• Formula: C₁₈H₂₅NO₁₃
• SMILES: O1C(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(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)=185.801 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: 0.134375
• Sterimol/B1: 2.40236
• Sterimol/B2: 4.31653
• Sterimol/B3: 5.39856
• Sterimol/B4: 9.4023
• Sterimol/L: 14.1832

Surface and Volume Properties

• Accessible surface: 670.266
• Positive charged surface: 454.247
• Negative charged surface: 216.019
• Volume: 375.625
• Hydrophobic surface: 314.451
• Hydrophilic surface: 355.815

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