ACROSORGANICS-ZINC01529230

MMsINC code: MMs00008831

• Type: Ionized
• Formula: C₆H₁₁O₂-
• SMILES: O=C([O-])CCCCC
• InChI: InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=1.3452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.152 g/mol
• logS: -1.60162
• SlogP: 0.3166
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719031
• Sterimol/B1: 2.37157
• Sterimol/B2: 2.37513
• Sterimol/B3: 2.41998
• Sterimol/B4: 3.49269
• Sterimol/L: 11.5351

Surface and Volume Properties

• Accessible surface: 315.233
• Positive charged surface: 208.77
• Negative charged surface: 106.463
• Volume: 123.75
• Hydrophobic surface: 196.853
• Hydrophilic surface: 118.38

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