PUBCHEM-ZINC05925887

MMsINC code: MMs03446572

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: OC(C(C(=O)[O-])C)CC
• InChI: InChI=1/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t4-,5+/m0/s1

Potential Energy
Epot(MMFF94)=-1.8491 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: 0.182884
• Sterimol/B1: 2.99963
• Sterimol/B2: 3.03472
• Sterimol/B3: 3.49346
• Sterimol/B4: 3.72176
• Sterimol/L: 9.94584

Surface and Volume Properties

• Accessible surface: 309.074
• Positive charged surface: 190.508
• Negative charged surface: 118.566
• Volume: 129
• Hydrophobic surface: 168.897
• Hydrophilic surface: 140.177

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1