ACROSORGANICS-ZINC01764577

MMsINC code: MMs00011911

• Type: Neutral
• Formula: C₃H₄O₆
• SMILES: OC(O)(C(O)=O)C(O)=O
• InChI: InChI=1/C3H4O6/c4-1(5)3(8,9)2(6)7/h8-9H,(H,4,5)(H,6,7)

Potential Energy
Epot(MMFF94)=32.1278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.059 g/mol
• logS: 0.7669
• SlogP: -2.1635
• Reactive groups: 0

Topological Properties

• Globularity: 0.565138
• Sterimol/B1: 2.77432
• Sterimol/B2: 2.89081
• Sterimol/B3: 3.49542
• Sterimol/B4: 3.55393
• Sterimol/L: 7.34244

Surface and Volume Properties

• Accessible surface: 262.533
• Positive charged surface: 129.432
• Negative charged surface: 133.101
• Volume: 94
• Hydrophobic surface: 0
• Hydrophilic surface: 262.533

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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