NCID-ZINC00895452

MMsINC code: MMs02217942

• Type: Ionized
• Formula: C₃H₅O₃-
• SMILES: OCCC(=O)[O-]
• InChI: InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=-2.57626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.07 g/mol
• logS: 0.47379
• SlogP: -1.8813
• Reactive groups: 0

Topological Properties

• Globularity: 0.147395
• Sterimol/B1: 2.21608
• Sterimol/B2: 2.42356
• Sterimol/B3: 2.42451
• Sterimol/B4: 3.69335
• Sterimol/L: 8.2969

Surface and Volume Properties

• Accessible surface: 232.258
• Positive charged surface: 133.406
• Negative charged surface: 98.8519
• Volume: 78.625
• Hydrophobic surface: 84.7089
• Hydrophilic surface: 147.5491

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