PUBCHEM-ZINC05350655

MMsINC code: MMs03245494

• Type: Neutral
• Formula: C₁₀H₁₁NO₅
• SMILES: O(C(C(O)=O)(C)C)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C10H11NO5/c1-10(2,9(12)13)16-8-6-4-3-5-7(8)11(14)15/h3-6H,1-2H3,(H,12,13)

Potential Energy
Epot(MMFF94)=106.603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 225.2 g/mol
• logS: -2.87575
• SlogP: 1.8368
• Reactive groups: 0

Topological Properties

• Globularity: 0.146729
• Sterimol/B1: 3.51473
• Sterimol/B2: 3.51998
• Sterimol/B3: 3.74235
• Sterimol/B4: 5.7357
• Sterimol/L: 10.807

Surface and Volume Properties

• Accessible surface: 398.165
• Positive charged surface: 202.86
• Negative charged surface: 195.306
• Volume: 192.375
• Hydrophobic surface: 216.853
• Hydrophilic surface: 181.312

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1