PUBCHEM-ZINC05112884

MMsINC code: MMs03201298

• Type: Neutral
• Formula: C₅H₉NO₃
• SMILES: OC(=O)CCCC(=O)N
• InChI: InChI=1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=-5.96282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.131 g/mol
• logS: 0.16945
• SlogP: -0.2734
• Reactive groups: 0

Topological Properties

• Globularity: 0.0416398
• Sterimol/B1: 2.3749
• Sterimol/B2: 2.37575
• Sterimol/B3: 3.04748
• Sterimol/B4: 3.05408
• Sterimol/L: 11.5607

Surface and Volume Properties

• Accessible surface: 312.088
• Positive charged surface: 209.94
• Negative charged surface: 102.148
• Volume: 119.125
• Hydrophobic surface: 102.814
• Hydrophilic surface: 209.274

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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