PUBCHEM-ZINC05157993

MMsINC code: MMs03214323

• Type: Neutral
• Formula: C₄H₆O₃
• SMILES: OC(C=C)C(O)=O
• InChI: InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2-3,5H,1H2,(H,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=22.0726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.089 g/mol
• logS: 0.11993
• SlogP: -0.3821
• Reactive groups: 0

Topological Properties

• Globularity: 0.141702
• Sterimol/B1: 2.35365
• Sterimol/B2: 2.85375
• Sterimol/B3: 3.44339
• Sterimol/B4: 3.80048
• Sterimol/L: 8.51023

Surface and Volume Properties

• Accessible surface: 259.574
• Positive charged surface: 141.177
• Negative charged surface: 118.397
• Volume: 93.25
• Hydrophobic surface: 72.8894
• Hydrophilic surface: 186.6846

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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