ACROSORGANICS-ZINC00388188

MMsINC code: MMs00006892

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

Potential Energy
Epot(MMFF94)=6.30941 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.125 g/mol
• logS: -1.0864
• SlogP: -0.2176
• Reactive groups: 0

Topological Properties

• Globularity: 0.238491
• Sterimol/B1: 2.10353
• Sterimol/B2: 2.59489
• Sterimol/B3: 3.32143
• Sterimol/B4: 4.71445
• Sterimol/L: 8.95832

Surface and Volume Properties

• Accessible surface: 274.446
• Positive charged surface: 165.125
• Negative charged surface: 109.321
• Volume: 107.75
• Hydrophobic surface: 145.753
• Hydrophilic surface: 128.693

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