PUBCHEM-ZINC06030197

MMsINC code: MMs03502650

• Type: Ionized
• Formula: C₅H₉O₃-
• SMILES: OC(C(C(=O)[O-])C)C
• InChI: InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=-1.90408 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: -0.05519
• SlogP: -1.2468
• Reactive groups: 0

Topological Properties

• Globularity: 0.184979
• Sterimol/B1: 2.14369
• Sterimol/B2: 2.83487
• Sterimol/B3: 2.96068
• Sterimol/B4: 5.43328
• Sterimol/L: 8.98228

Surface and Volume Properties

• Accessible surface: 274.395
• Positive charged surface: 163.068
• Negative charged surface: 111.327
• Volume: 111.5
• Hydrophobic surface: 132.696
• Hydrophilic surface: 141.699

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