PUBCHEM-ZINC04825932

MMsINC code: MMs03176052

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: O(\C(=C/C(=O)[O-])\C)CC
• InChI: InChI=1/C6H10O3/c1-3-9-5(2)4-6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+

Potential Energy
Epot(MMFF94)=7.18424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -0.77363
• SlogP: -0.3234
• Reactive groups: 0

Topological Properties

• Globularity: 0.0600475
• Sterimol/B1: 2.38876
• Sterimol/B2: 2.49061
• Sterimol/B3: 3.82731
• Sterimol/B4: 4.13866
• Sterimol/L: 10.4878

Surface and Volume Properties

• Accessible surface: 324.591
• Positive charged surface: 190.592
• Negative charged surface: 133.999
• Volume: 127.375
• Hydrophobic surface: 196.724
• Hydrophilic surface: 127.867

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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