PUBCHEM-ZINC05112615

MMsINC code: MMs03201047

• Type: Ionized
• Formula: C₆H₅O₃-
• SMILES: O=C([O-])\C=C\C=C/C=O
• InChI: InChI=1/C6H6O3/c7-5-3-1-2-4-6(8)9/h1-5H,(H,8,9)/p-1/b3-1+,4-2+

Potential Energy
Epot(MMFF94)=2.47721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.103 g/mol
• logS: -0.89102
• SlogP: -0.9524
• Reactive groups: 1

Topological Properties

• Globularity: 8.69602e-09
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09723
• Sterimol/B3: 2.75331
• Sterimol/B4: 3.50959
• Sterimol/L: 11.7942

Surface and Volume Properties

• Accessible surface: 304.245
• Positive charged surface: 134.662
• Negative charged surface: 169.583
• Volume: 115.75
• Hydrophobic surface: 123.268
• Hydrophilic surface: 180.977

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