NCID-ZINC02547723

MMsINC code: MMs02380276

• Type: Ionized
• Formula: C₅H₉O₃-
• SMILES: OC(CC)(C(=O)[O-])C
• InChI: InChI=1/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=27.4382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: -0.50048
• SlogP: -1.1027
• Reactive groups: 0

Topological Properties

• Globularity: 0.342355
• Sterimol/B1: 3.1014
• Sterimol/B2: 3.22369
• Sterimol/B3: 3.58727
• Sterimol/B4: 3.63651
• Sterimol/L: 8.6227

Surface and Volume Properties

• Accessible surface: 281.794
• Positive charged surface: 164.316
• Negative charged surface: 117.477
• Volume: 112.375
• Hydrophobic surface: 137.484
• Hydrophilic surface: 144.31

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