PUBCHEM-ZINC02033559

MMsINC code: MMs02860043

• Type: Ionized
• Formula: C₇H₁₃O₃-
• SMILES: OC(C(CC)C(=O)[O-])(C)C
• InChI: InChI=1/C7H14O3/c1-4-5(6(8)9)7(2,3)10/h5,10H,4H2,1-3H3,(H,8,9)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=6.48152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.178 g/mol
• logS: -0.89762
• SlogP: -0.4666
• Reactive groups: 0

Topological Properties

• Globularity: 0.219405
• Sterimol/B1: 2.81494
• Sterimol/B2: 3.4586
• Sterimol/B3: 3.63977
• Sterimol/B4: 4.51878
• Sterimol/L: 9.7196

Surface and Volume Properties

• Accessible surface: 324.104
• Positive charged surface: 195.53
• Negative charged surface: 128.574
• Volume: 146.75
• Hydrophobic surface: 183.095
• Hydrophilic surface: 141.009

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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