ALFAAESAR-ZINC04716421

MMsINC code: MMs00024978

• Type: Ionized
• Formula: C₉H₁₅O₄-
• SMILES: O(C(=O)CCCCCC(=O)[O-])CC
• InChI: InChI=1/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=0.708266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.215 g/mol
• logS: -1.26481
• SlogP: 0.2499
• Reactive groups: 1

Topological Properties

• Globularity: 0.0269425
• Sterimol/B1: 2.13537
• Sterimol/B2: 2.38269
• Sterimol/B3: 2.38545
• Sterimol/B4: 4.1059
• Sterimol/L: 16.3489

Surface and Volume Properties

• Accessible surface: 435.068
• Positive charged surface: 294.913
• Negative charged surface: 140.156
• Volume: 184.875
• Hydrophobic surface: 272.961
• Hydrophilic surface: 162.107

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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