ACROSORGANICS-ZINC00391784

MMsINC code: MMs00007298

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=7.26822 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: 0.174456
• Sterimol/B1: 3.08557
• Sterimol/B2: 3.1004
• Sterimol/B3: 3.13634
• Sterimol/B4: 3.69433
• Sterimol/L: 10.2884

Surface and Volume Properties

• Accessible surface: 301.841
• Positive charged surface: 186.659
• Negative charged surface: 115.182
• Volume: 123.5
• Hydrophobic surface: 172.937
• Hydrophilic surface: 128.904

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