PUBCHEM-ZINC03875875

MMsINC code: MMs03083140

• Type: Ionized
• Formula: C₄H₃O₆-
• SMILES: OC(O)C(=O)C(=O)C(=O)[O-]
• InChI: InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h3,7-8H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=8.13298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.062 g/mol
• logS: 0.01482
• SlogP: -3.8148
• Reactive groups: 1

Topological Properties

• Globularity: 0.0895509
• Sterimol/B1: 2.26361
• Sterimol/B2: 2.80654
• Sterimol/B3: 2.98079
• Sterimol/B4: 4.1288
• Sterimol/L: 9.32921

Surface and Volume Properties

• Accessible surface: 268.052
• Positive charged surface: 97.0052
• Negative charged surface: 171.047
• Volume: 102
• Hydrophobic surface: 17.4432
• Hydrophilic surface: 250.6088

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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