PUBCHEM-ZINC03581374

MMsINC code: MMs03017033

• Type: Neutral
• Formula: C₅H₉NO
• SMILES: O=CC1NCCC1
• InChI: InChI=1/C5H9NO/c7-4-5-2-1-3-6-5/h4-6H,1-3H2/t5-/m1/s1

Potential Energy
Epot(MMFF94)=19.4765 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: 0.233051
• Sterimol/B1: 2.54008
• Sterimol/B2: 2.82534
• Sterimol/B3: 3.38154
• Sterimol/B4: 3.9169
• Sterimol/L: 7.93966

Surface and Volume Properties

• Accessible surface: 268.577
• Positive charged surface: 208.889
• Negative charged surface: 59.6885
• Volume: 106.125
• Hydrophobic surface: 183.598
• Hydrophilic surface: 84.979

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