PUBCHEM-ZINC02015911

MMsINC code: MMs02852139

• Type: Neutral
• Formula: C₇H₁₂O₄
• SMILES: O(C(=O)CCCC(O)=O)CC
• InChI: InChI=1/C7H12O4/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=-0.315204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.169 g/mol
• logS: -0.28737
• SlogP: 0.8044
• Reactive groups: 1

Topological Properties

• Globularity: 0.0307427
• Sterimol/B1: 2.37501
• Sterimol/B2: 2.37579
• Sterimol/B3: 2.42817
• Sterimol/B4: 3.5623
• Sterimol/L: 14.2399

Surface and Volume Properties

• Accessible surface: 374.684
• Positive charged surface: 260.993
• Negative charged surface: 113.691
• Volume: 152.75
• Hydrophobic surface: 212.358
• Hydrophilic surface: 162.326

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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