ACROSORGANICS-ZINC00153817

MMsINC code: MMs00004832

• Type: Neutral
• Formula: C₁₀H₇NO₆
• SMILES: OC(=O)c1cccc(C(C=O)C=O)c1[N+](=O)[O-]
• InChI: InChI=1/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-6H,(H,14,15)

Potential Energy
Epot(MMFF94)=58.9371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 237.167 g/mol
• logS: -2.1192
• SlogP: 0.7744
• Reactive groups: 1

Topological Properties

• Globularity: 0.125433
• Sterimol/B1: 2.56474
• Sterimol/B2: 3.77058
• Sterimol/B3: 3.77265
• Sterimol/B4: 6.67328
• Sterimol/L: 11.1293

Surface and Volume Properties

• Accessible surface: 395.687
• Positive charged surface: 178.502
• Negative charged surface: 217.185
• Volume: 189.875
• Hydrophobic surface: 139.158
• Hydrophilic surface: 256.529

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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