PUBCHEM-ZINC06035991

MMsINC code: MMs03505736

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=18.4479 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: 0.535461
• Sterimol/B1: 3.31199
• Sterimol/B2: 3.50003
• Sterimol/B3: 3.68103
• Sterimol/B4: 3.98724
• Sterimol/L: 8.58589

Surface and Volume Properties

• Accessible surface: 297.22
• Positive charged surface: 171.342
• Negative charged surface: 125.878
• Volume: 128.125
• Hydrophobic surface: 145.052
• Hydrophilic surface: 152.168

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