ACROSORGANICS-ZINC00153892

MMsINC code: MMs00004872

• Type: Neutral
• Formula: C₉H₇NO₄
• SMILES: OC(=O)c1nc(ccc1)C(C=O)C=O
• InChI: InChI=1/C9H7NO4/c11-4-6(5-12)7-2-1-3-8(10-7)9(13)14/h1-6H,(H,13,14)

Potential Energy
Epot(MMFF94)=48.9699 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.158 g/mol
• logS: -0.37667
• SlogP: 0.2612
• Reactive groups: 1

Topological Properties

• Globularity: 0.108984
• Sterimol/B1: 2.55759
• Sterimol/B2: 3.15365
• Sterimol/B3: 3.91853
• Sterimol/B4: 6.13248
• Sterimol/L: 10.8974

Surface and Volume Properties

• Accessible surface: 374.999
• Positive charged surface: 197.492
• Negative charged surface: 177.508
• Volume: 166.25
• Hydrophobic surface: 145.018
• Hydrophilic surface: 229.981

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