ACROSORGANICS-ZINC00391783

MMsINC code: MMs00007296

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

Potential Energy
Epot(MMFF94)=7.26816 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: 0.174468
• Sterimol/B1: 3.087
• Sterimol/B2: 3.09993
• Sterimol/B3: 3.13651
• Sterimol/B4: 3.69354
• Sterimol/L: 10.2883

Surface and Volume Properties

• Accessible surface: 301.446
• Positive charged surface: 186.335
• Negative charged surface: 115.111
• Volume: 123.375
• Hydrophobic surface: 174.197
• Hydrophilic surface: 127.249

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