ACROSORGANICS-ZINC06660936

MMsINC code: MMs00018856

• Type: Neutral
• Formula: C₂H₄O₄
• SMILES: OC(O)C(O)=O
• InChI: InChI=1/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)

Potential Energy
Epot(MMFF94)=11.773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 92.05 g/mol
• logS: 0.93797
• SlogP: -1.6183
• Reactive groups: 0

Topological Properties

• Globularity: 0.146133
• Sterimol/B1: 2.53161
• Sterimol/B2: 2.66131
• Sterimol/B3: 3.18285
• Sterimol/B4: 3.18419
• Sterimol/L: 7.77041

Surface and Volume Properties

• Accessible surface: 227.586
• Positive charged surface: 134.537
• Negative charged surface: 93.049
• Volume: 70
• Hydrophobic surface: 21.645
• Hydrophilic surface: 205.941

Pharmacophoric Properties

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