PUBCHEM-ZINC05157329

MMsINC code: MMs03213783

• Type: Ionized
• Formula: C₅H₄O₅-2
• SMILES: O1CC1(CC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C5H6O5/c6-3(7)1-5(2-10-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)/p-2/t5-/m1/s1

Potential Energy
Epot(MMFF94)=31.3664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.082 g/mol
• logS: -0.27652
• SlogP: -3.3547
• Reactive groups: 1

Topological Properties

• Globularity: 0.341078
• Sterimol/B1: 2.37625
• Sterimol/B2: 3.0391
• Sterimol/B3: 3.30518
• Sterimol/B4: 5.38513
• Sterimol/L: 7.9782

Surface and Volume Properties

• Accessible surface: 284.554
• Positive charged surface: 93.7138
• Negative charged surface: 190.84
• Volume: 110.75
• Hydrophobic surface: 93.5855
• Hydrophilic surface: 190.9685

Pharmacophoric Properties

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