NCID-ZINC00404130

MMsINC code: MMs02216671

• Type: Ionized
• Formula: C₆H₇O₃-
• SMILES: O=C1CC(CC1)C(=O)[O-]
• InChI: InChI=1/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=8.19116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.119 g/mol
• logS: -0.04911
• SlogP: -0.8945
• Reactive groups: 0

Topological Properties

• Globularity: 0.186916
• Sterimol/B1: 2.43495
• Sterimol/B2: 2.55067
• Sterimol/B3: 3.11291
• Sterimol/B4: 4.69724
• Sterimol/L: 8.68575

Surface and Volume Properties

• Accessible surface: 284.23
• Positive charged surface: 159.297
• Negative charged surface: 124.934
• Volume: 113.375
• Hydrophobic surface: 151.094
• Hydrophilic surface: 133.136

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