NCID-ZINC01731110

MMsINC code: MMs02353962

• Type: Ionized
• Formula: C₅H₉O₄-
• SMILES: OC(C(O)C)(C(=O)[O-])C
• InChI: InChI=1/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-,5+/m1/s1

Potential Energy
Epot(MMFF94)=25.4723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.123 g/mol
• logS: -0.09617
• SlogP: -2.1319
• Reactive groups: 0

Topological Properties

• Globularity: 0.414087
• Sterimol/B1: 2.7971
• Sterimol/B2: 3.47375
• Sterimol/B3: 3.80537
• Sterimol/B4: 4.23267
• Sterimol/L: 8.57218

Surface and Volume Properties

• Accessible surface: 285.369
• Positive charged surface: 159.899
• Negative charged surface: 125.47
• Volume: 117.875
• Hydrophobic surface: 120.692
• Hydrophilic surface: 164.677

Pharmacophoric Properties

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