NCID-ZINC01726126

MMsINC code: MMs02349834

• Type: Ionized
• Formula: C₃H₃O₃-
• SMILES: O1CC1C(=O)[O-]
• InChI: InChI=1/C3H4O3/c4-3(5)2-1-6-2/h2H,1H2,(H,4,5)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=12.4712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.054 g/mol
• logS: -0.13831
• SlogP: -1.8649
• Reactive groups: 1

Topological Properties

• Globularity: 0.152266
• Sterimol/B1: 2.41016
• Sterimol/B2: 2.78155
• Sterimol/B3: 2.96989
• Sterimol/B4: 3.09505
• Sterimol/L: 7.74068

Surface and Volume Properties

• Accessible surface: 223.551
• Positive charged surface: 82.0995
• Negative charged surface: 141.451
• Volume: 72
• Hydrophobic surface: 102.325
• Hydrophilic surface: 121.226

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