ACROSORGANICS-ZINC00156875

MMsINC code: MMs00005502

• Type: Neutral
• Formula: C₇H₅NO₄
• SMILES: OC(=O)c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)

Potential Energy
Epot(MMFF94)=38.1678 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: 1.71904e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09888
• Sterimol/B3: 2.56187
• Sterimol/B4: 6.00513
• Sterimol/L: 11.126

Surface and Volume Properties

• Accessible surface: 323.803
• Positive charged surface: 131.74
• Negative charged surface: 192.062
• Volume: 136.75
• Hydrophobic surface: 144.917
• Hydrophilic surface: 178.886

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