PUBCHEM-ZINC06036098

MMsINC code: MMs03505862

• Type: Ionized
• Formula: C₅H₉O₃-
• SMILES: OCC(CC(=O)[O-])C
• InChI: InChI=1/C5H10O3/c1-4(3-6)2-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=8.98539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: 0.07025
• SlogP: -1.2452
• Reactive groups: 0

Topological Properties

• Globularity: 0.197363
• Sterimol/B1: 2.12022
• Sterimol/B2: 2.57066
• Sterimol/B3: 3.43185
• Sterimol/B4: 4.80458
• Sterimol/L: 9.54511

Surface and Volume Properties

• Accessible surface: 284.012
• Positive charged surface: 169.901
• Negative charged surface: 114.111
• Volume: 113.625
• Hydrophobic surface: 132.059
• Hydrophilic surface: 151.953

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