ACROSORGANICS-ZINC00391203

MMsINC code: MMs00007285

• Type: Ionized
• Formula: C₅H₉O₂-
• SMILES: O=C([O-])C(CC)C
• InChI: InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=8.61898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.125 g/mol
• logS: -0.77295
• SlogP: -0.2176
• Reactive groups: 0

Topological Properties

• Globularity: 0.230418
• Sterimol/B1: 2.76496
• Sterimol/B2: 2.99535
• Sterimol/B3: 3.47314
• Sterimol/B4: 3.4775
• Sterimol/L: 8.84475

Surface and Volume Properties

• Accessible surface: 275.15
• Positive charged surface: 164.683
• Negative charged surface: 110.467
• Volume: 106.75
• Hydrophobic surface: 152.832
• Hydrophilic surface: 122.318

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