NCID-ZINC01747147

MMsINC code: MMs02361082

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: O=C(C(C)(C)C)C(=O)[O-]
• InChI: InChI=1/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=44.5899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -0.79085
• SlogP: -0.6485
• Reactive groups: 0

Topological Properties

• Globularity: 0.530438
• Sterimol/B1: 2.49704
• Sterimol/B2: 3.51585
• Sterimol/B3: 3.55443
• Sterimol/B4: 4.37238
• Sterimol/L: 8.84961

Surface and Volume Properties

• Accessible surface: 297.888
• Positive charged surface: 157.379
• Negative charged surface: 140.509
• Volume: 125
• Hydrophobic surface: 136.521
• Hydrophilic surface: 161.367

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