ACROSORGANICS-ZINC01529489

MMsINC code: MMs00008861

• Type: Ionized
• Formula: C₇H₁₀O₄-2
• SMILES: O=C([O-])CCCCCC(=O)[O-]
• InChI: InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2

Potential Energy
Epot(MMFF94)=8.21153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.153 g/mol
• logS: -0.78572
• SlogP: -1.5633
• Reactive groups: 0

Topological Properties

• Globularity: 0.0504003
• Sterimol/B1: 2.18378
• Sterimol/B2: 2.36741
• Sterimol/B3: 2.36777
• Sterimol/B4: 3.72264
• Sterimol/L: 13.3316

Surface and Volume Properties

• Accessible surface: 351.898
• Positive charged surface: 193.988
• Negative charged surface: 157.909
• Volume: 146.375
• Hydrophobic surface: 157.278
• Hydrophilic surface: 194.62

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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