NCID-ZINC01599014

MMsINC code: MMs02252417

• Type: Ionized
• Formula: C₄H₅O₄-
• SMILES: O(C(C(=O)[O-])C)C=O
• InChI: InChI=1/C4H6O4/c1-3(4(6)7)8-2-5/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=20.0886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.08 g/mol
• logS: -0.47849
• SlogP: -1.7022
• Reactive groups: 0

Topological Properties

• Globularity: 0.147757
• Sterimol/B1: 2.53502
• Sterimol/B2: 2.55158
• Sterimol/B3: 2.81031
• Sterimol/B4: 4.64637
• Sterimol/L: 8.62838

Surface and Volume Properties

• Accessible surface: 269.247
• Positive charged surface: 141.832
• Negative charged surface: 127.415
• Volume: 98
• Hydrophobic surface: 86.5012
• Hydrophilic surface: 182.7458

Pharmacophoric Properties

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