NCID-ZINC01599029

MMsINC code: MMs02252439

• Type: Ionized
• Formula: C₇H₁₁O₄-
• SMILES: O(C(C(=O)[O-])C)C(=O)C(C)C
• InChI: InChI=1/C7H12O4/c1-4(2)7(10)11-5(3)6(8)9/h4-5H,1-3H3,(H,8,9)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=24.0483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.161 g/mol
• logS: -0.99311
• SlogP: -0.676
• Reactive groups: 0

Topological Properties

• Globularity: 0.154554
• Sterimol/B1: 2.10085
• Sterimol/B2: 2.45083
• Sterimol/B3: 4.1086
• Sterimol/B4: 5.3213
• Sterimol/L: 10.9055

Surface and Volume Properties

• Accessible surface: 355.097
• Positive charged surface: 210.097
• Negative charged surface: 145.001
• Volume: 150.5
• Hydrophobic surface: 184.951
• Hydrophilic surface: 170.146

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