PUBCHEM-ZINC06904113

MMsINC code: MMs03894848

• Type: Ionized
• Formula: C₇H₁₃O₄-
• SMILES: OC(O)CCCCCC(=O)[O-]
• InChI: InChI=1/C7H14O4/c8-6(9)4-2-1-3-5-7(10)11/h6,8-9H,1-5H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-12.75 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.177 g/mol
• logS: -0.32493
• SlogP: -1.0025
• Reactive groups: 0

Topological Properties

• Globularity: 0.0614224
• Sterimol/B1: 2.44702
• Sterimol/B2: 2.76586
• Sterimol/B3: 2.80878
• Sterimol/B4: 3.84346
• Sterimol/L: 13.6592

Surface and Volume Properties

• Accessible surface: 371.676
• Positive charged surface: 240.899
• Negative charged surface: 130.777
• Volume: 154
• Hydrophobic surface: 176.495
• Hydrophilic surface: 195.181

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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