NCID-ZINC01708763

MMsINC code: MMs02336535

• Type: Neutral
• Formula: C₈H₈O₃
• SMILES: o1cccc1C\C=C/C(O)=O
• InChI: InChI=1/C8H8O3/c9-8(10)5-1-3-7-4-2-6-11-7/h1-2,4-6H,3H2,(H,9,10)/b5-1-

Potential Energy
Epot(MMFF94)=30.9196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.149 g/mol
• logS: -1.67314
• SlogP: 1.46287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0974372
• Sterimol/B1: 3.0878
• Sterimol/B2: 3.26593
• Sterimol/B3: 3.33146
• Sterimol/B4: 3.55494
• Sterimol/L: 11.7625

Surface and Volume Properties

• Accessible surface: 343.143
• Positive charged surface: 180.833
• Negative charged surface: 162.309
• Volume: 143.75
• Hydrophobic surface: 225.952
• Hydrophilic surface: 117.191

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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