PUBCHEM-ZINC00301188

MMsINC code: MMs02651839

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=11.0277 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: 0.135988
• Sterimol/B1: 2.04572
• Sterimol/B2: 2.87636
• Sterimol/B3: 2.88016
• Sterimol/B4: 5.63907
• Sterimol/L: 10.9569

Surface and Volume Properties

• Accessible surface: 336.593
• Positive charged surface: 192.554
• Negative charged surface: 144.038
• Volume: 143
• Hydrophobic surface: 185.114
• Hydrophilic surface: 151.479

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