PUBCHEM-ZINC06157413

MMsINC code: MMs03568426

• Type: Ionized
• Formula: C₄HO₇-3
• SMILES: OC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C4H4O7/c5-1(6)4(11,2(7)8)3(9)10/h11H,(H,5,6)(H,7,8)(H,9,10)/p-3

Potential Energy
Epot(MMFF94)=75.6022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.045 g/mol
• logS: -0.15687
• SlogP: -6.0328
• Reactive groups: 0

Topological Properties

• Globularity: 0.591755
• Sterimol/B1: 2.81364
• Sterimol/B2: 3.39723
• Sterimol/B3: 3.72224
• Sterimol/B4: 5.15781
• Sterimol/L: 7.80111

Surface and Volume Properties

• Accessible surface: 273.773
• Positive charged surface: 57.5905
• Negative charged surface: 216.182
• Volume: 102.5
• Hydrophobic surface: 0
• Hydrophilic surface: 273.773

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 6
• 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