ACROSORGANICS-ZINC02146608

MMsINC code: MMs00012928

• Type: Ionized
• Formula: C₄H₅O₄-
• SMILES: O(C(=O)CC(=O)[O-])C
• InChI: InChI=1/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=-7.91313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.08 g/mol
• logS: -0.13692
• SlogP: -1.7006
• Reactive groups: 1

Topological Properties

• Globularity: 0.105528
• Sterimol/B1: 2.76039
• Sterimol/B2: 2.81124
• Sterimol/B3: 3.03636
• Sterimol/B4: 3.10962
• Sterimol/L: 9.52094

Surface and Volume Properties

• Accessible surface: 274.379
• Positive charged surface: 158.478
• Negative charged surface: 115.901
• Volume: 97.125
• Hydrophobic surface: 130.26
• Hydrophilic surface: 144.119

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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