ACROSORGANICS-ZINC00153895

MMsINC code: MMs00004878

• Type: Neutral
• Formula: C₉H₇NO₄
• SMILES: OC(=O)c1ccc(nc1)C(C=O)C=O
• InChI: InChI=1/C9H7NO4/c11-4-7(5-12)8-2-1-6(3-10-8)9(13)14/h1-5,7H,(H,13,14)

Potential Energy
Epot(MMFF94)=36.602 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.158 g/mol
• logS: -0.22375
• SlogP: 0.2612
• Reactive groups: 1

Topological Properties

• Globularity: 0.0842867
• Sterimol/B1: 2.45965
• Sterimol/B2: 3.15342
• Sterimol/B3: 3.83759
• Sterimol/B4: 4.73951
• Sterimol/L: 11.7386

Surface and Volume Properties

• Accessible surface: 368.718
• Positive charged surface: 210.095
• Negative charged surface: 158.623
• Volume: 166
• Hydrophobic surface: 147.341
• Hydrophilic surface: 221.377

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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