NCID-ZINC01734729

MMsINC code: MMs02357016

• Type: Neutral
• Formula: C₇H₆O₄
• SMILES: O1C(=CC(=O)C=C1C)C(O)=O
• InChI: InChI=1/C7H6O4/c1-4-2-5(8)3-6(11-4)7(9)10/h2-3H,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=13.9835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.121 g/mol
• logS: -1.55774
• SlogP: 0.458
• Reactive groups: 1

Topological Properties

• Globularity: 0.0197155
• Sterimol/B1: 2.09835
• Sterimol/B2: 2.38562
• Sterimol/B3: 2.51212
• Sterimol/B4: 6.23548
• Sterimol/L: 9.84636

Surface and Volume Properties

• Accessible surface: 322.171
• Positive charged surface: 164.12
• Negative charged surface: 158.052
• Volume: 132.75
• Hydrophobic surface: 170.072
• Hydrophilic surface: 152.099

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