ACROSORGANICS-ZINC01532752

MMsINC code: MMs00009082

• Type: Ionized
• Formula: C₅H₉O₂-
• SMILES: O=C([O-])CCCC
• InChI: InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=1.5311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.125 g/mol
• logS: -1.0864
• SlogP: -0.0735
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941348
• Sterimol/B1: 2.37189
• Sterimol/B2: 2.37225
• Sterimol/B3: 2.94037
• Sterimol/B4: 3.18383
• Sterimol/L: 10.3193

Surface and Volume Properties

• Accessible surface: 286.176
• Positive charged surface: 182.621
• Negative charged surface: 103.554
• Volume: 105.875
• Hydrophobic surface: 166.283
• Hydrophilic surface: 119.893

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