ENAMINE-ZINC01691346

MMsINC code: MMs01243402

• Type: Neutral
• Formula: C₈H₆O₄
• SMILES: o1cccc1\C=C\C(=O)C(O)=O
• InChI: InChI=1/C8H6O4/c9-7(8(10)11)4-3-6-2-1-5-12-6/h1-5H,(H,10,11)/b4-3+

Potential Energy
Epot(MMFF94)=30.2187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.132 g/mol
• logS: -1.94302
• SlogP: 0.9465
• Reactive groups: 1

Topological Properties

• Globularity: 7.31123e-08
• Sterimol/B1: 2.0972
• Sterimol/B2: 2.09824
• Sterimol/B3: 3.50873
• Sterimol/B4: 3.65166
• Sterimol/L: 12.93

Surface and Volume Properties

• Accessible surface: 350.915
• Positive charged surface: 159.985
• Negative charged surface: 190.93
• Volume: 147.125
• Hydrophobic surface: 200.898
• Hydrophilic surface: 150.017

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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