PUBCHEM-ZINC02047357

MMsINC code: MMs02865352

• Type: Neutral
• Formula: C₄H₉NO
• SMILES: O=CC(N)CC
• InChI: InChI=1/C4H9NO/c1-2-4(5)3-6/h3-4H,2,5H2,1H3/t4-/m0/s1

Potential Energy
Epot(MMFF94)=14.4372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 87.122 g/mol
• logS: 0.15657
• SlogP: -0.0774
• Reactive groups: 1

Topological Properties

• Globularity: 0.198636
• Sterimol/B1: 2.86968
• Sterimol/B2: 2.99525
• Sterimol/B3: 3.30885
• Sterimol/B4: 3.42442
• Sterimol/L: 8.74077

Surface and Volume Properties

• Accessible surface: 258.9
• Positive charged surface: 191.033
• Negative charged surface: 67.8665
• Volume: 97.625
• Hydrophobic surface: 128.423
• Hydrophilic surface: 130.477

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