ACROSORGANICS-ZINC00391113

MMsINC code: MMs00007258

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

Potential Energy
Epot(MMFF94)=7.00574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.152 g/mol
• logS: -1.60162
• SlogP: 0.1725
• Reactive groups: 0

Topological Properties

• Globularity: 0.135026
• Sterimol/B1: 2.44782
• Sterimol/B2: 2.85537
• Sterimol/B3: 2.92724
• Sterimol/B4: 4.60283
• Sterimol/L: 10.2706

Surface and Volume Properties

• Accessible surface: 306.413
• Positive charged surface: 194.186
• Negative charged surface: 112.227
• Volume: 124.875
• Hydrophobic surface: 173.311
• Hydrophilic surface: 133.102

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