PUBCHEM-ZINC02584375

MMsINC code: MMs02904572

• Type: Neutral
• Formula: C₄H₈O₃
• SMILES: O(CCC(O)=O)C
• InChI: InChI=1/C4H8O3/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=-1.69171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.105 g/mol
• logS: 0.38906
• SlogP: 0.1075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0610239
• Sterimol/B1: 2.37485
• Sterimol/B2: 2.3756
• Sterimol/B3: 2.79318
• Sterimol/B4: 3.17395
• Sterimol/L: 10.4548

Surface and Volume Properties

• Accessible surface: 279.057
• Positive charged surface: 213.223
• Negative charged surface: 65.8335
• Volume: 101.125
• Hydrophobic surface: 170.034
• Hydrophilic surface: 109.023

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