NCID-ZINC01610334

MMsINC code: MMs02261168

• Type: Ionized
• Formula: C₆H₇O₃-
• SMILES: O=C(\C(=C\C(=O)[O-])\C)C
• InChI: InChI=1/C6H8O3/c1-4(5(2)7)3-6(8)9/h3H,1-2H3,(H,8,9)/p-1/b4-3-

Potential Energy
Epot(MMFF94)=10.8008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.119 g/mol
• logS: -0.70831
• SlogP: -0.7284
• Reactive groups: 1

Topological Properties

• Globularity: 0.160114
• Sterimol/B1: 2.54518
• Sterimol/B2: 3.0332
• Sterimol/B3: 3.6951
• Sterimol/B4: 4.72858
• Sterimol/L: 7.90258

Surface and Volume Properties

• Accessible surface: 297.23
• Positive charged surface: 144.275
• Negative charged surface: 152.955
• Volume: 120.5
• Hydrophobic surface: 165.693
• Hydrophilic surface: 131.537

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