ACROSORGANICS-ZINC00388070

MMsINC code: MMs00006824

• Type: Ionized
• Formula: C₆H₁₁O₂-
• SMILES: O=C([O-])C(CCC)C
• InChI: InChI=1/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=8.46204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.152 g/mol
• logS: -1.28817
• SlogP: 0.1725
• Reactive groups: 0

Topological Properties

• Globularity: 0.148182
• Sterimol/B1: 2.76982
• Sterimol/B2: 3.03322
• Sterimol/B3: 3.50307
• Sterimol/B4: 3.66984
• Sterimol/L: 9.9915

Surface and Volume Properties

• Accessible surface: 306.76
• Positive charged surface: 193.147
• Negative charged surface: 113.613
• Volume: 124.625
• Hydrophobic surface: 183.547
• Hydrophilic surface: 123.213

Pharmacophoric Properties

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