NCID-ZINC01586881

MMsINC code: MMs02242835

• Type: Neutral
• Formula: C₁₁H₉NO₅
• SMILES: OC(=O)c1ccccc1C(=O)NC(C=O)C=O
• InChI: InChI=1/C11H9NO5/c13-5-7(6-14)12-10(15)8-3-1-2-4-9(8)11(16)17/h1-7H,(H,12,15)(H,16,17)

Potential Energy
Epot(MMFF94)=64.9233 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.195 g/mol
• logS: -1.56551
• SlogP: -0.119
• Reactive groups: 1

Topological Properties

• Globularity: 0.085843
• Sterimol/B1: 2.54713
• Sterimol/B2: 3.32903
• Sterimol/B3: 3.3891
• Sterimol/B4: 7.30261
• Sterimol/L: 11.9407

Surface and Volume Properties

• Accessible surface: 422.874
• Positive charged surface: 238.592
• Negative charged surface: 184.282
• Volume: 201.25
• Hydrophobic surface: 201.475
• Hydrophilic surface: 221.399

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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