PUBCHEM-ZINC06032434

MMsINC code: MMs03505154

• Type: Ionized
• Formula: C₅H₇O₃-
• SMILES: O=C(C(C(=O)[O-])C)C
• InChI: InChI=1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=0.032007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.108 g/mol
• logS: -0.26923
• SlogP: -1.0386
• Reactive groups: 0

Topological Properties

• Globularity: 0.193775
• Sterimol/B1: 2.95973
• Sterimol/B2: 3.23224
• Sterimol/B3: 3.23532
• Sterimol/B4: 4.62321
• Sterimol/L: 8.39503

Surface and Volume Properties

• Accessible surface: 272.218
• Positive charged surface: 141.341
• Negative charged surface: 130.877
• Volume: 106.75
• Hydrophobic surface: 143.118
• Hydrophilic surface: 129.1

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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