PUBCHEM-ZINC06904113

MMsINC code: MMs03894847

• Type: Neutral
• Formula: C₇H₁₄O₄
• 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)

Potential Energy
Epot(MMFF94)=-15.2843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.185 g/mol
• logS: -0.06448
• SlogP: 0.3322
• Reactive groups: 0

Topological Properties

• Globularity: 0.0549947
• Sterimol/B1: 2.36936
• Sterimol/B2: 2.83511
• Sterimol/B3: 2.83563
• Sterimol/B4: 3.79086
• Sterimol/L: 14.0522

Surface and Volume Properties

• Accessible surface: 376.611
• Positive charged surface: 267.989
• Negative charged surface: 108.623
• Volume: 158.125
• Hydrophobic surface: 178.308
• Hydrophilic surface: 198.303

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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