ASINEX-ZINC04502381

MMsINC code: MMs00344193

• Type: Neutral
• Formula: C₇H₉NO₃
• SMILES: o1nc(C)c(C(O)=O)c1CC
• InChI: InChI=1/C7H9NO3/c1-3-5-6(7(9)10)4(2)8-11-5/h3H2,1-2H3,(H,9,10)

Potential Energy
Epot(MMFF94)=22.7295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.153 g/mol
• logS: -0.82918
• SlogP: 1.24359
• Reactive groups: 0

Topological Properties

• Globularity: 0.125983
• Sterimol/B1: 2.10752
• Sterimol/B2: 3.8115
• Sterimol/B3: 3.91622
• Sterimol/B4: 4.74439
• Sterimol/L: 10.3324

Surface and Volume Properties

• Accessible surface: 335.92
• Positive charged surface: 191.57
• Negative charged surface: 144.35
• Volume: 143.125
• Hydrophobic surface: 203.377
• Hydrophilic surface: 132.543

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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