ACROSORGANICS-ZINC00586584

MMsINC code: MMs00008046

• Type: Ionized
• Formula: C₅H₇O₃-
• SMILES: O=C(CCC(=O)[O-])C
• InChI: InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=3.64002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.108 g/mol
• logS: 0.05062
• SlogP: -0.8945
• Reactive groups: 1

Topological Properties

• Globularity: 0.0725514
• Sterimol/B1: 2.38008
• Sterimol/B2: 2.38295
• Sterimol/B3: 3.24891
• Sterimol/B4: 3.71111
• Sterimol/L: 10.3134

Surface and Volume Properties

• Accessible surface: 283.558
• Positive charged surface: 153.449
• Negative charged surface: 130.109
• Volume: 109.5
• Hydrophobic surface: 148.336
• Hydrophilic surface: 135.222

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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