ACROSORGANICS-ZINC00080841

MMsINC code: MMs00003813

• Type: Neutral
• Formula: C₇H₅NO₄
• SMILES: OC(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)

Potential Energy
Epot(MMFF94)=45.2587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.12 g/mol
• logS: -2.14451
• SlogP: 1.293
• Reactive groups: 0

Topological Properties

• Globularity: 0.0321972
• Sterimol/B1: 2.49551
• Sterimol/B2: 2.58729
• Sterimol/B3: 2.76542
• Sterimol/B4: 6.40453
• Sterimol/L: 9.71408

Surface and Volume Properties

• Accessible surface: 316.8
• Positive charged surface: 135.013
• Negative charged surface: 181.787
• Volume: 136.125
• Hydrophobic surface: 160.971
• Hydrophilic surface: 155.829

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