PUBCHEM-ZINC05157122

MMsINC code: MMs03213568

• Type: Neutral
• Formula: C₅H₆O₃
• SMILES: OC(=O)C1CC1C=O
• InChI: InChI=1/C5H6O3/c6-2-3-1-4(3)5(7)8/h2-4H,1H2,(H,7,8)/t3-,4+/m1/s1

Potential Energy
Epot(MMFF94)=9.18337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.1 g/mol
• logS: 0.5175
• SlogP: -0.094
• Reactive groups: 1

Topological Properties

• Globularity: 0.18314
• Sterimol/B1: 2.20748
• Sterimol/B2: 2.46438
• Sterimol/B3: 3.38453
• Sterimol/B4: 4.5817
• Sterimol/L: 9.37087

Surface and Volume Properties

• Accessible surface: 279.745
• Positive charged surface: 160.939
• Negative charged surface: 118.806
• Volume: 102.5
• Hydrophobic surface: 96.7113
• Hydrophilic surface: 183.0337

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1