PUBCHEM-ZINC04096855

MMsINC code: MMs03090142

• Type: Neutral
• Formula: C₁₀H₉NO₅
• SMILES: Oc1cccc(C(=O)\C=C(/O)\C(O)=O)c1N
• InChI: InChI=1/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-4,12,14H,11H2,(H,15,16)/b8-4-

Potential Energy
Epot(MMFF94)=69.6682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 223.184 g/mol
• logS: -1.22446
• SlogP: 0.6836
• Reactive groups: 1

Topological Properties

• Globularity: 0.0026724
• Sterimol/B1: 2.13033
• Sterimol/B2: 2.22851
• Sterimol/B3: 2.56089
• Sterimol/B4: 6.10076
• Sterimol/L: 13.5787

Surface and Volume Properties

• Accessible surface: 408.11
• Positive charged surface: 241.212
• Negative charged surface: 166.898
• Volume: 187.75
• Hydrophobic surface: 156.137
• Hydrophilic surface: 251.973

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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