NCID-ZINC01532759

MMsINC code: MMs02218887

• Type: Neutral
• Formula: C₃H₂O₅
• SMILES: OC(=O)C(=O)C(O)=O
• InChI: InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=24.6184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.044 g/mol
• logS: 0.08643
• SlogP: -1.2753
• Reactive groups: 0

Topological Properties

• Globularity: 1.8984e-06
• Sterimol/B1: 1.992
• Sterimol/B2: 1.99556
• Sterimol/B3: 2.95413
• Sterimol/B4: 3.70481
• Sterimol/L: 9.14977

Surface and Volume Properties

• Accessible surface: 243.841
• Positive charged surface: 114.555
• Negative charged surface: 129.286
• Volume: 82
• Hydrophobic surface: 0
• Hydrophilic surface: 243.841

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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