PUBCHEM-ZINC02009967

MMsINC code: MMs02848490

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

Potential Energy
Epot(MMFF94)=57.3112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.132 g/mol
• logS: -1.2677
• SlogP: 0.5782
• Reactive groups: 1

Topological Properties

• Globularity: 3.20381e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09904
• Sterimol/B3: 2.55573
• Sterimol/B4: 6.1835
• Sterimol/L: 10.1672

Surface and Volume Properties

• Accessible surface: 323.445
• Positive charged surface: 176.638
• Negative charged surface: 146.807
• Volume: 142.125
• Hydrophobic surface: 157.597
• Hydrophilic surface: 165.848

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