ACROSORGANICS-ZINC00389716

MMsINC code: MMs00007203

• Type: Ionized
• Formula: C₅H₇O₄-
• SMILES: O(C(=O)CC(=O)[O-])CC
• InChI: InChI=1/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=-10.1763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.107 g/mol
• logS: -0.46413
• SlogP: -1.3105
• Reactive groups: 1

Topological Properties

• Globularity: 0.0807828
• Sterimol/B1: 2.50403
• Sterimol/B2: 2.68656
• Sterimol/B3: 3.15661
• Sterimol/B4: 3.70406
• Sterimol/L: 10.9564

Surface and Volume Properties

• Accessible surface: 308.815
• Positive charged surface: 174.654
• Negative charged surface: 134.161
• Volume: 116.375
• Hydrophobic surface: 145.725
• Hydrophilic surface: 163.09

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