NCID-ZINC05085437

MMsINC code: MMs02438833

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: O(C(CCC(=O)[O-])C)C
• InChI: InChI=1/C6H12O3/c1-5(9-2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=14.4547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.40037
• SlogP: -0.4486
• Reactive groups: 0

Topological Properties

• Globularity: 0.0977555
• Sterimol/B1: 2.30878
• Sterimol/B2: 2.69543
• Sterimol/B3: 2.70476
• Sterimol/B4: 5.28086
• Sterimol/L: 10.3423

Surface and Volume Properties

• Accessible surface: 323.266
• Positive charged surface: 222.3
• Negative charged surface: 100.966
• Volume: 133
• Hydrophobic surface: 200.178
• Hydrophilic surface: 123.088

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