NCID-ZINC01532759

MMsINC code: MMs02218888

• Type: Ionized
• Formula: C₃O₅-2
• SMILES: O=C(C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2

Potential Energy
Epot(MMFF94)=61.8049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.028 g/mol
• logS: -0.43447
• SlogP: -3.9447
• Reactive groups: 0

Topological Properties

• Globularity: 0.148351
• Sterimol/B1: 2.74794
• Sterimol/B2: 2.74847
• Sterimol/B3: 2.9782
• Sterimol/B4: 3.49391
• Sterimol/L: 8.133

Surface and Volume Properties

• Accessible surface: 233.912
• Positive charged surface: 51.453
• Negative charged surface: 182.459
• Volume: 75.625
• Hydrophobic surface: 0
• Hydrophilic surface: 233.912

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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