ACROSORGANICS-ZINC00901420

MMsINC code: MMs00008280

• Type: Ionized
• Formula: C₄H₇O₂-
• SMILES: O=C([O-])C(C)C
• InChI: InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=7.9674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.098 g/mol
• logS: -0.25773
• SlogP: -0.6077
• Reactive groups: 0

Topological Properties

• Globularity: 0.318142
• Sterimol/B1: 2.47608
• Sterimol/B2: 2.58054
• Sterimol/B3: 3.17026
• Sterimol/B4: 4.8847
• Sterimol/L: 7.0481

Surface and Volume Properties

• Accessible surface: 246.74
• Positive charged surface: 143.571
• Negative charged surface: 103.169
• Volume: 88.375
• Hydrophobic surface: 126.749
• Hydrophilic surface: 119.991

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