PUBCHEM-ZINC05260481

MMsINC code: MMs03228672

• Type: Neutral
• Formula: C₁₈H₂₅NO₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-4-2-1-3-7(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)=189.72 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: 0.109801
• Sterimol/B1: 3.10315
• Sterimol/B2: 3.98496
• Sterimol/B3: 5.70674
• Sterimol/B4: 6.04387
• Sterimol/L: 16.9974

Surface and Volume Properties

• Accessible surface: 670.916
• Positive charged surface: 463.9
• Negative charged surface: 207.016
• Volume: 377.375
• Hydrophobic surface: 332.273
• Hydrophilic surface: 338.643

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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