PUBCHEM-ZINC05819871

MMsINC code: MMs03398948

• Type: Neutral
• Formula: C₇H₁₂O₃
• SMILES: OC(=O)CC(=O)CCCC
• InChI: InChI=1/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=5.87376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -1.03922
• SlogP: 1.2204
• Reactive groups: 1

Topological Properties

• Globularity: 0.0412296
• Sterimol/B1: 2.37508
• Sterimol/B2: 2.37588
• Sterimol/B3: 2.87278
• Sterimol/B4: 3.24341
• Sterimol/L: 13.092

Surface and Volume Properties

• Accessible surface: 349.729
• Positive charged surface: 244.766
• Negative charged surface: 104.963
• Volume: 144.625
• Hydrophobic surface: 203.135
• Hydrophilic surface: 146.594

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