ALFAAESAR-ZINC00395642

MMsINC code: MMs00020935

• Type: Ionized
• Formula: C₅H₉O₃-
• SMILES: OC(CC(=O)[O-])(C)C
• InChI: InChI=1/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=-1.08735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: -0.18063
• SlogP: -1.1027
• Reactive groups: 0

Topological Properties

• Globularity: 0.355349
• Sterimol/B1: 2.08933
• Sterimol/B2: 2.56359
• Sterimol/B3: 3.8265
• Sterimol/B4: 4.6971
• Sterimol/L: 8.8579

Surface and Volume Properties

• Accessible surface: 277.634
• Positive charged surface: 157.302
• Negative charged surface: 120.332
• Volume: 112.5
• Hydrophobic surface: 131.118
• Hydrophilic surface: 146.516

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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