PUBCHEM-ZINC05112595

MMsINC code: MMs03201026

• Type: Ionized
• Formula: C₆H₅O₅-
• SMILES: OC(O)=C\C=C/C(=O)C(=O)[O-]
• InChI: InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,8-9H,(H,10,11)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=33.7862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.101 g/mol
• logS: -0.52839
• SlogP: -1.181
• Reactive groups: 1

Topological Properties

• Globularity: 0.00409886
• Sterimol/B1: 2.097
• Sterimol/B2: 2.14541
• Sterimol/B3: 3.28712
• Sterimol/B4: 3.36554
• Sterimol/L: 12.1611

Surface and Volume Properties

• Accessible surface: 325.924
• Positive charged surface: 140.532
• Negative charged surface: 185.392
• Volume: 129.375
• Hydrophobic surface: 97.0535
• Hydrophilic surface: 228.8705

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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