PUBCHEM-ZINC02508350

MMsINC code: MMs02890752

• Type: Ionized
• Formula: C₉H₁₅O₃-
• SMILES: O=C(CCCCC)CCC(=O)[O-]
• InChI: InChI=1/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=1.87305 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.216 g/mol
• logS: -1.69681
• SlogP: 0.6659
• Reactive groups: 1

Topological Properties

• Globularity: 0.0327884
• Sterimol/B1: 2.37381
• Sterimol/B2: 2.38444
• Sterimol/B3: 3.10075
• Sterimol/B4: 3.71115
• Sterimol/L: 15.3952

Surface and Volume Properties

• Accessible surface: 409.315
• Positive charged surface: 271.777
• Negative charged surface: 137.538
• Volume: 180.375
• Hydrophobic surface: 258.574
• Hydrophilic surface: 150.741

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