PUBCHEM-ZINC05650419

MMsINC code: MMs03336673

• Type: Neutral
• Formula: C₆H₁₃NO₂
• SMILES: O(C(=O)CCNCC)C
• InChI: InChI=1/C6H13NO2/c1-3-7-5-4-6(8)9-2/h7H,3-5H2,1-2H3

Potential Energy
Epot(MMFF94)=-1.40524 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.175 g/mol
• logS: 0.02522
• SlogP: 0.159
• Reactive groups: 1

Topological Properties

• Globularity: 0.0392092
• Sterimol/B1: 2.47205
• Sterimol/B2: 2.54125
• Sterimol/B3: 2.72426
• Sterimol/B4: 3.14374
• Sterimol/L: 13.2214

Surface and Volume Properties

• Accessible surface: 349.797
• Positive charged surface: 285.196
• Negative charged surface: 64.6009
• Volume: 142.25
• Hydrophobic surface: 265.918
• Hydrophilic surface: 83.879

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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