PUBCHEM-ZINC05820094

MMsINC code: MMs03399111

• Type: Ionized
• Formula: C₈H₁₃O₃-
• SMILES: O=C(CCCCC)CC(=O)[O-]
• InChI: InChI=1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-6.61888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.189 g/mol
• logS: -1.81489
• SlogP: 0.2758
• Reactive groups: 1

Topological Properties

• Globularity: 0.0628233
• Sterimol/B1: 2.84698
• Sterimol/B2: 3.35067
• Sterimol/B3: 3.40825
• Sterimol/B4: 4.28458
• Sterimol/L: 12.271

Surface and Volume Properties

• Accessible surface: 375.923
• Positive charged surface: 232.171
• Negative charged surface: 143.752
• Volume: 161.5
• Hydrophobic surface: 221.913
• Hydrophilic surface: 154.01

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