ALFAAESAR-ZINC05210551

MMsINC code: MMs00025262

• Type: Neutral
• Formula: C₉H₉NO₆
• SMILES: O(C)c1c(C(O)=O)c(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)

Potential Energy
Epot(MMFF94)=78.9025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 227.172 g/mol
• logS: -2.24527
• SlogP: 1.3102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0620881
• Sterimol/B1: 2.45007
• Sterimol/B2: 3.62014
• Sterimol/B3: 5.12723
• Sterimol/B4: 5.37936
• Sterimol/L: 11.4295

Surface and Volume Properties

• Accessible surface: 399.739
• Positive charged surface: 243.339
• Negative charged surface: 156.4
• Volume: 185.5
• Hydrophobic surface: 234.158
• Hydrophilic surface: 165.581

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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