PUBCHEM-ZINC01532577

MMsINC code: MMs02813653

• Type: Neutral
• Formula: C₄H₆O₃
• SMILES: OC(=O)CCC=O
• InChI: InChI=1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

Potential Energy
Epot(MMFF94)=-4.50569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.089 g/mol
• logS: 0.61723
• SlogP: 0.0501
• Reactive groups: 1

Topological Properties

• Globularity: 0.0920539
• Sterimol/B1: 2.46484
• Sterimol/B2: 2.57295
• Sterimol/B3: 2.65883
• Sterimol/B4: 3.28587
• Sterimol/L: 9.63387

Surface and Volume Properties

• Accessible surface: 261.244
• Positive charged surface: 161.879
• Negative charged surface: 99.3652
• Volume: 92
• Hydrophobic surface: 99.9856
• Hydrophilic surface: 161.2584

Pharmacophoric Properties

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