PUBCHEM-ZINC05818690

MMsINC code: MMs03397847

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: O=C(C(C(=O)[O-])C)CC
• InChI: InChI=1/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=-1.02587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -0.471
• SlogP: -0.6485
• Reactive groups: 1

Topological Properties

• Globularity: 0.127784
• Sterimol/B1: 3.032
• Sterimol/B2: 3.0994
• Sterimol/B3: 3.24067
• Sterimol/B4: 4.56639
• Sterimol/L: 9.80964

Surface and Volume Properties

• Accessible surface: 308.708
• Positive charged surface: 176.328
• Negative charged surface: 132.381
• Volume: 125.75
• Hydrophobic surface: 162.751
• Hydrophilic surface: 145.957

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