PUBCHEM-ZINC01530327

MMsINC code: MMs02813299

• Type: Neutral
• Formula: C₅H₆O₅
• SMILES: OC(=O)C(C(=O)C(O)=O)C
• InChI: InChI=1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=15.3161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.098 g/mol
• logS: 0.00274
• SlogP: -0.6392
• Reactive groups: 0

Topological Properties

• Globularity: 0.115966
• Sterimol/B1: 2.15333
• Sterimol/B2: 2.54826
• Sterimol/B3: 3.28633
• Sterimol/B4: 5.0616
• Sterimol/L: 10.2685

Surface and Volume Properties

• Accessible surface: 303.26
• Positive charged surface: 167.08
• Negative charged surface: 136.18
• Volume: 116
• Hydrophobic surface: 63.4433
• Hydrophilic surface: 239.8167

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1