NCID-ZINC01677685

MMsINC code: MMs02312652

• Type: Ionized
• Formula: C₉H₆NO₅-
• SMILES: O=C(C)c1c(cccc1[N+](=O)[O-])C(=O)[O-]
• InChI: InChI=1/C9H7NO5/c1-5(11)8-6(9(12)13)3-2-4-7(8)10(14)15/h2-4H,1H3,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=43.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.149 g/mol
• logS: -2.71723
• SlogP: 0.1609
• Reactive groups: 0

Topological Properties

• Globularity: 0.105469
• Sterimol/B1: 2.41805
• Sterimol/B2: 3.97362
• Sterimol/B3: 5.03147
• Sterimol/B4: 5.39549
• Sterimol/L: 10.027

Surface and Volume Properties

• Accessible surface: 359.106
• Positive charged surface: 132.753
• Negative charged surface: 226.353
• Volume: 171
• Hydrophobic surface: 181.94
• Hydrophilic surface: 177.166

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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