NCID-ZINC01693437

MMsINC code: MMs02324913

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

Potential Energy
Epot(MMFF94)=50.053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.08 g/mol
• logS: -0.58221
• SlogP: -1.7006
• Reactive groups: 0

Topological Properties

• Globularity: 0.055382
• Sterimol/B1: 2.37595
• Sterimol/B2: 2.38431
• Sterimol/B3: 3.15464
• Sterimol/B4: 3.79695
• Sterimol/L: 10.1273

Surface and Volume Properties

• Accessible surface: 277.653
• Positive charged surface: 147.054
• Negative charged surface: 130.598
• Volume: 98.75
• Hydrophobic surface: 106.89
• Hydrophilic surface: 170.763

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