PUBCHEM-ZINC06157413

MMsINC code: MMs03568425

• Type: Neutral
• Formula: C₄H₄O₇
• 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)

Potential Energy
Epot(MMFF94)=31.7772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.069 g/mol
• logS: 0.62448
• SlogP: -2.0287
• Reactive groups: 0

Topological Properties

• Globularity: 0.392703
• Sterimol/B1: 2.92219
• Sterimol/B2: 3.04657
• Sterimol/B3: 3.84827
• Sterimol/B4: 4.38045
• Sterimol/L: 8.91131

Surface and Volume Properties

• Accessible surface: 294.069
• Positive charged surface: 147.767
• Negative charged surface: 146.301
• Volume: 112.5
• Hydrophobic surface: 0
• Hydrophilic surface: 294.069

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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