PUBCHEM-ZINC05424139

MMsINC code: MMs03265714

• Type: Neutral
• Formula: C₇H₆O₃
• SMILES: O=C1CC(=O)C(=O)C=C1C
• InChI: InChI=1/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2H,3H2,1H3

Potential Energy
Epot(MMFF94)=21.2293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.122 g/mol
• logS: -1.13812
• SlogP: 0.0437
• Reactive groups: 1

Topological Properties

• Globularity: 0.0865901
• Sterimol/B1: 2.61644
• Sterimol/B2: 2.89288
• Sterimol/B3: 3.85126
• Sterimol/B4: 4.37982
• Sterimol/L: 9.07928

Surface and Volume Properties

• Accessible surface: 296.256
• Positive charged surface: 140.295
• Negative charged surface: 155.961
• Volume: 124.125
• Hydrophobic surface: 162.605
• Hydrophilic surface: 133.651

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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