NCID-ZINC01599024

MMsINC code: MMs02252433

• Type: Ionized
• Formula: C₆H₉O₄-
• SMILES: O(C(C(=O)[O-])C)C(=O)CC
• InChI: InChI=1/C6H10O4/c1-3-5(7)10-4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=20.054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.134 g/mol
• logS: -0.79134
• SlogP: -0.922
• Reactive groups: 1

Topological Properties

• Globularity: 0.0965556
• Sterimol/B1: 2.92772
• Sterimol/B2: 3.1245
• Sterimol/B3: 3.38909
• Sterimol/B4: 4.33542
• Sterimol/L: 10.994

Surface and Volume Properties

• Accessible surface: 337.12
• Positive charged surface: 194.446
• Negative charged surface: 142.674
• Volume: 134.125
• Hydrophobic surface: 172.74
• Hydrophilic surface: 164.38

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