ACDBLOCKS-ZINC03861564

MMsINC code: MMs00001800

• Type: Neutral
• Formula: C₈H₇NO₅
• SMILES: Oc1ccc(cc1[N+](=O)[O-])CC(O)=O
• InChI: InChI=1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)

Potential Energy
Epot(MMFF94)=50.4815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.146 g/mol
• logS: -1.84403
• SlogP: 0.92747
• Reactive groups: 0

Topological Properties

• Globularity: 0.0773165
• Sterimol/B1: 2.70748
• Sterimol/B2: 2.7124
• Sterimol/B3: 3.48747
• Sterimol/B4: 6.23211
• Sterimol/L: 11.4508

Surface and Volume Properties

• Accessible surface: 363.233
• Positive charged surface: 185.728
• Negative charged surface: 177.505
• Volume: 159
• Hydrophobic surface: 148.165
• Hydrophilic surface: 215.068

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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