ACROSORGANICS-ZINC01530347

MMsINC code: MMs00008909

• Type: Ionized
• Formula: C₆H₁₁O₃-
• SMILES: OCCCCCC(=O)[O-]
• InChI: InChI=1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=4.00574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.151 g/mol
• logS: -0.13152
• SlogP: -0.711
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652562
• Sterimol/B1: 2.20753
• Sterimol/B2: 2.48901
• Sterimol/B3: 2.51908
• Sterimol/B4: 3.85025
• Sterimol/L: 12.1409

Surface and Volume Properties

• Accessible surface: 326.071
• Positive charged surface: 216.07
• Negative charged surface: 110.001
• Volume: 130
• Hydrophobic surface: 177.526
• Hydrophilic surface: 148.545

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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