PUBCHEM-ZINC05761755

MMsINC code: MMs03375097

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])/C(=C/C)/CC
• InChI: InChI=1/C6H10O2/c1-3-5(4-2)6(7)8/h3H,4H2,1-2H3,(H,7,8)/p-1/b5-3-

Potential Energy
Epot(MMFF94)=9.10293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -1.20563
• SlogP: 0.0926
• Reactive groups: 0

Topological Properties

• Globularity: 0.163549
• Sterimol/B1: 2.37407
• Sterimol/B2: 3.03357
• Sterimol/B3: 3.53406
• Sterimol/B4: 4.34052
• Sterimol/L: 9.44223

Surface and Volume Properties

• Accessible surface: 299.56
• Positive charged surface: 168.015
• Negative charged surface: 131.545
• Volume: 120.5
• Hydrophobic surface: 188.606
• Hydrophilic surface: 110.954

Pharmacophoric Properties

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