PUBCHEM-ZINC05018217

MMsINC code: MMs03189830

• Type: Neutral
• Formula: C₅H₁₁NO
• SMILES: OC1CCCC1N
• InChI: InChI=1/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=19.2599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.149 g/mol
• logS: 0.16649
• SlogP: -0.1415
• Reactive groups: 0

Topological Properties

• Globularity: 0.32245
• Sterimol/B1: 2.35164
• Sterimol/B2: 2.51323
• Sterimol/B3: 3.45998
• Sterimol/B4: 5.20501
• Sterimol/L: 7.69673

Surface and Volume Properties

• Accessible surface: 278.707
• Positive charged surface: 221.596
• Negative charged surface: 57.1115
• Volume: 110.125
• Hydrophobic surface: 170.7
• Hydrophilic surface: 108.007

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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