PUBCHEM-ZINC05925699

MMsINC code: MMs03446399

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

Potential Energy
Epot(MMFF94)=3.86866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: -0.2432
• SlogP: -1.2452
• Reactive groups: 0

Topological Properties

• Globularity: 0.223915
• Sterimol/B1: 2.81756
• Sterimol/B2: 3.13453
• Sterimol/B3: 3.27965
• Sterimol/B4: 4.62246
• Sterimol/L: 8.32456

Surface and Volume Properties

• Accessible surface: 285.446
• Positive charged surface: 169.782
• Negative charged surface: 115.663
• Volume: 113
• Hydrophobic surface: 144.655
• Hydrophilic surface: 140.791

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