CHEMBRIDGE-ZINC04794106

MMsINC code: MMs00786869

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O=C(C(CCC(=O)[O-])C)C
• InChI: InChI=1/C7H12O3/c1-5(6(2)8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=11.0283 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.35292
• SlogP: -0.2584
• Reactive groups: 0

Topological Properties

• Globularity: 0.135986
• Sterimol/B1: 2.04543
• Sterimol/B2: 2.87597
• Sterimol/B3: 2.88132
• Sterimol/B4: 5.63948
• Sterimol/L: 10.9571

Surface and Volume Properties

• Accessible surface: 336.032
• Positive charged surface: 191.217
• Negative charged surface: 144.815
• Volume: 142.75
• Hydrophobic surface: 186.639
• Hydrophilic surface: 149.393

Pharmacophoric Properties

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