NCID-ZINC04743821

MMsINC code: MMs02399663

• 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)=55.5858 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: 0.0396169
• Sterimol/B1: 2.31778
• Sterimol/B2: 2.86828
• Sterimol/B3: 3.21929
• Sterimol/B4: 4.76038
• Sterimol/L: 11.0843

Surface and Volume Properties

• Accessible surface: 341.423
• Positive charged surface: 168.881
• Negative charged surface: 172.541
• Volume: 145.125
• Hydrophobic surface: 208.443
• Hydrophilic surface: 132.98

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