ACROSORGANICS-ZINC00388059

MMsINC code: MMs00006815

• Type: Ionized
• Formula: C₅H₉O₄-
• SMILES: OCC(C(=O)[O-])(CO)C
• InChI: InChI=1/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=13.6557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.123 g/mol
• logS: 0.6
• SlogP: -2.2728
• Reactive groups: 0

Topological Properties

• Globularity: 0.618629
• Sterimol/B1: 2.31555
• Sterimol/B2: 3.15324
• Sterimol/B3: 4.6509
• Sterimol/B4: 5.0002
• Sterimol/L: 7.6229

Surface and Volume Properties

• Accessible surface: 289.788
• Positive charged surface: 178.724
• Negative charged surface: 111.064
• Volume: 118.5
• Hydrophobic surface: 114.278
• Hydrophilic surface: 175.51

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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