PUBCHEM-ZINC06472093

MMsINC code: MMs03752644

• Type: Neutral
• Formula: C₈H₆O₄
• SMILES: OC(=O)c1ccc(cc1)C(O)=O
• InChI: InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

Potential Energy
Epot(MMFF94)=26.9575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.132 g/mol
• logS: -1.32368
• SlogP: 1.083
• Reactive groups: 0

Topological Properties

• Globularity: 1.85033e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09949
• Sterimol/B3: 2.41993
• Sterimol/B4: 4.83874
• Sterimol/L: 11.6249

Surface and Volume Properties

• Accessible surface: 328.8
• Positive charged surface: 172.319
• Negative charged surface: 156.48
• Volume: 142.625
• Hydrophobic surface: 139.612
• Hydrophilic surface: 189.188

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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