ACROSORGANICS-ZINC00266073

MMsINC code: MMs00006588

• Type: Neutral
• Formula: C₇H₆O₃
• SMILES: o1cccc1\C=C\C(O)=O
• InChI: InChI=1/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+

Potential Energy
Epot(MMFF94)=1.54424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.122 g/mol
• logS: -1.61167
• SlogP: 1.3774
• Reactive groups: 0

Topological Properties

• Globularity: 9.59381e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.0981
• Sterimol/B3: 3.39934
• Sterimol/B4: 3.64253
• Sterimol/L: 11.6279

Surface and Volume Properties

• Accessible surface: 317.684
• Positive charged surface: 151.722
• Negative charged surface: 165.961
• Volume: 129
• Hydrophobic surface: 208.666
• Hydrophilic surface: 109.018

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