PUBCHEM-ZINC05819871

MMsINC code: MMs03398949

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O=C(CCCC)CC(=O)[O-]
• InChI: InChI=1/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-6.42794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -1.29967
• SlogP: -0.1143
• Reactive groups: 1

Topological Properties

• Globularity: 0.0809763
• Sterimol/B1: 2.9047
• Sterimol/B2: 3.31841
• Sterimol/B3: 3.65678
• Sterimol/B4: 3.78539
• Sterimol/L: 10.9402

Surface and Volume Properties

• Accessible surface: 342.683
• Positive charged surface: 203.968
• Negative charged surface: 138.716
• Volume: 145
• Hydrophobic surface: 190.157
• Hydrophilic surface: 152.526

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