ACROSORGANICS-ZINC01688307

MMsINC code: MMs00010977

• Type: Neutral
• Formula: C₇H₅NO₄
• SMILES: OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

Potential Energy
Epot(MMFF94)=41.9481 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: 1.3792e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09862
• Sterimol/B3: 2.46049
• Sterimol/B4: 4.96575
• Sterimol/L: 11.236

Surface and Volume Properties

• Accessible surface: 323.157
• Positive charged surface: 133.179
• Negative charged surface: 189.978
• Volume: 136.75
• Hydrophobic surface: 145.227
• Hydrophilic surface: 177.93

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