PUBCHEM-ZINC06020271

MMsINC code: MMs03495325

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: OC(C(C(=O)[O-])(C)C)C
• InChI: InChI=1/C6H12O3/c1-4(7)6(2,3)5(8)9/h4,7H,1-3H3,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=18.4477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.25696
• SlogP: -0.8567
• Reactive groups: 0

Topological Properties

• Globularity: 0.535202
• Sterimol/B1: 3.3142
• Sterimol/B2: 3.4959
• Sterimol/B3: 3.68175
• Sterimol/B4: 3.98459
• Sterimol/L: 8.58564

Surface and Volume Properties

• Accessible surface: 298.036
• Positive charged surface: 172.409
• Negative charged surface: 125.628
• Volume: 127.875
• Hydrophobic surface: 145.703
• Hydrophilic surface: 152.333

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