NCID-ZINC01726126

MMsINC code: MMs02349833

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

Potential Energy
Epot(MMFF94)=4.48763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.062 g/mol
• logS: 0.12214
• SlogP: -0.5302
• Reactive groups: 1

Topological Properties

• Globularity: 0.16214
• Sterimol/B1: 2.38695
• Sterimol/B2: 2.48848
• Sterimol/B3: 2.79072
• Sterimol/B4: 3.19742
• Sterimol/L: 7.69655

Surface and Volume Properties

• Accessible surface: 231.486
• Positive charged surface: 123.415
• Negative charged surface: 108.071
• Volume: 73.875
• Hydrophobic surface: 104.324
• Hydrophilic surface: 127.162

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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