NCID-ZINC04743821

MMsINC code: MMs02399664

• Type: Ionized
• Formula: C₈H₅O₄-
• 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)/p-1/b4-3-

Potential Energy
Epot(MMFF94)=50.5029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.124 g/mol
• logS: -2.20347
• SlogP: -0.3882
• Reactive groups: 1

Topological Properties

• Globularity: 0.0352357
• Sterimol/B1: 2.54503
• Sterimol/B2: 2.67644
• Sterimol/B3: 3.44717
• Sterimol/B4: 4.2483
• Sterimol/L: 11.5014

Surface and Volume Properties

• Accessible surface: 336.846
• Positive charged surface: 139.907
• Negative charged surface: 196.939
• Volume: 143.75
• Hydrophobic surface: 206.983
• Hydrophilic surface: 129.863

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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