PUBCHEM-ZINC04096861

MMsINC code: MMs03090148

• Type: Neutral
• Formula: C₁₀H₉NO₅
• SMILES: Oc1cc(C(=O)\C=C(/O)\C(O)=O)c(N)cc1
• InChI: InChI=1/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,11H2,(H,15,16)/b9-4-

Potential Energy
Epot(MMFF94)=62.8876 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: 0.00280751
• Sterimol/B1: 2.17491
• Sterimol/B2: 2.1855
• Sterimol/B3: 4.01707
• Sterimol/B4: 5.13239
• Sterimol/L: 13.3061

Surface and Volume Properties

• Accessible surface: 415.008
• Positive charged surface: 244.075
• Negative charged surface: 170.933
• Volume: 188.375
• Hydrophobic surface: 151.734
• Hydrophilic surface: 263.274

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