PUBCHEM-ZINC00253676

MMsINC code: MMs02645960

• Type: Neutral
• Formula: C₆H₆O₄
• SMILES: o1c(ccc1OC)C(O)=O
• InChI: InChI=1/C6H6O4/c1-9-5-3-2-4(10-5)6(7)8/h2-3H,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=13.2978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.11 g/mol
• logS: -1.46749
• SlogP: 0.9864
• Reactive groups: 0

Topological Properties

• Globularity: 0.0193555
• Sterimol/B1: 2.37504
• Sterimol/B2: 2.37506
• Sterimol/B3: 2.92083
• Sterimol/B4: 5.11848
• Sterimol/L: 10.6004

Surface and Volume Properties

• Accessible surface: 316.784
• Positive charged surface: 206.096
• Negative charged surface: 110.687
• Volume: 125
• Hydrophobic surface: 185.041
• Hydrophilic surface: 131.743

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