PUBCHEM-ZINC02019674

MMsINC code: MMs02855274

• Type: Ionized
• Formula: C₄H₇O₄-
• SMILES: O(CC(=O)[O-])CCO
• InChI: InChI=1/C4H8O4/c5-1-2-8-3-4(6)7/h5H,1-3H2,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=33.1109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.096 g/mol
• logS: 0.21307
• SlogP: -2.2548
• Reactive groups: 0

Topological Properties

• Globularity: 0.126783
• Sterimol/B1: 2.80348
• Sterimol/B2: 3.04071
• Sterimol/B3: 3.13944
• Sterimol/B4: 3.21253
• Sterimol/L: 9.60219

Surface and Volume Properties

• Accessible surface: 286.112
• Positive charged surface: 180.491
• Negative charged surface: 105.62
• Volume: 105.25
• Hydrophobic surface: 139.55
• Hydrophilic surface: 146.562

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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