PUBCHEM-ZINC05849612

MMsINC code: MMs03415976

• Type: Neutral
• Formula: C₅H₉NO
• SMILES: O=CC1NCCC1
• InChI: InChI=1/C5H9NO/c7-4-5-2-1-3-6-5/h4-6H,1-3H2/t5-/m0/s1

Potential Energy
Epot(MMFF94)=20.8148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.133 g/mol
• logS: 0.05759
• SlogP: -0.0627
• Reactive groups: 1

Topological Properties

• Globularity: 0.258257
• Sterimol/B1: 2.53951
• Sterimol/B2: 2.56465
• Sterimol/B3: 3.36703
• Sterimol/B4: 4.18479
• Sterimol/L: 7.93325

Surface and Volume Properties

• Accessible surface: 270.424
• Positive charged surface: 211.925
• Negative charged surface: 58.4994
• Volume: 104.375
• Hydrophobic surface: 184.457
• Hydrophilic surface: 85.967

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1